![C30H28N2O7 6H-FURO [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidin-6-one, 2-[[bis (4-methoxy phenyl) phenylmethoxy] methyl] -2,3,3a, 9a-tetrahydro-3-hydroxy-, (2r, 3r, 3as, 9AR). (9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-FURO [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidin-6-one, 2-[[bis (4-methoxy phenyl) phenylmethoxy] methyl] -2,3,3a, 9a-tetrahydro-3-hydroxy-, (2r, 3r, 3as, 9AR). (9ci, ACI) Itinatampok na imahe](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-FURO [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidin-6-one, 2-[[bis (4-methoxy phenyl) phenylmethoxy] methyl] -2,3,3a, 9a-tetrahydro-3-hydroxy-, (2r, 3r, 3as, 9AR). (9ci, ACI)
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 528.55 | - |
| Natutunaw na punto (eksperimentong) | 129.5-130 ° C. | - |
| Boiling point (hinulaang) | 688.2 ± 65.0 ° C. | Pindutin: 760 Torr |
| Density (hinulaang) | 1.35 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr |
| pka (hinulaang) | 12.51 ± 0.40 | Karamihan sa acidic temp: 25 ° C. |
Canonical Smiles O = C1N = C2OC3C (O) C (OC3N2C = C1) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6
Isomeric Smiles C (OC [C@H] 1o [c @@] 2 ([C@] ([c @@ h] 1o) (OC = 3N2C = CC (= O) N3) [H]) [H]) (C4 = CC = C (OC) C = C4) (C5 = CC = C (OC) C = C5) C6 = CC = CC = C6
Inchi
Inchi = 1S/C30H28N2O7/C1-35-22-12-8-20 (9-13-22) 30 (19-6-4-3-5-7-19,21-10-14-23 (36-2) 15-11-21) 37-18-24-26 (34) 27-28 (38-24) 32-17- 16-25 (33) 31-29 (32) 39-27/H3-17,24,26-28,34H, 18H2,1-2H3/T24-, 26-, 27+, 28-/m1/s1
Inchi key
OeirlWhcgaicdw-aogfthlwsa-n
2 Iba pang mga pangalan para sa sangkap na ito
. 6h-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidin-6-one, 2-[[bis (4-methoxyphenyl) phenylmethoxy] methyl] -2,3,3a, 9a-
tetrahydro-3-hydroxy-, [2R- (2α, 3β, 3Aβ, 9Aβ)]-(ZCI)
| Magagamit ang mga pag -aari |
| Thermal |
Thermal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Natutunaw na punto | 129.5-130 ° C. | (1) Cas | |
(1) Szlenkier, Maurycy; Nucleosides, Nucleotides & Nucleic Acids, (2016), 35 (8), 410-425, Caplus
| Magagamit ang spectra |
| 1h nmr |
| 13c nmr |
| IR |
| Mass |
Hinulaang mga pag -aari
| Magagamit ang mga pag -aari |
| Biological |
| Kemikal |
| Density |
| Lipinski |
| May kaugnayan sa istraktura |
| Thermal |
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 1360 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1360 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1360 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1360 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1360 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1360 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1360 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 1360 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1360 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1350 | Ph 10; Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 6080 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 6080 | Ph 2; Temp: 25 ° C. | (1) ACD |
| KOC | 6080 | Ph 3; Temp: 25 ° C. | (1) ACD |
| KOC | 6080 | Ph 4; Temp: 25 ° C. | (1) ACD |
| KOC | 6080 | Ph 5; Temp: 25 ° C. | (1) ACD |
| KOC | 6080 | Ph 6; Temp: 25 ° C. | (1) ACD |
| KOC | 6080 | Ph 7; Temp: 25 ° C. | (1) ACD |
| KOC | 6080 | Ph 8; Temp: 25 ° C. | (1) ACD |
| KOC | 6070 | Ph 9; Temp: 25 ° C. | (1) ACD |
| KOC | 6060 | Ph 10; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | Ph 2; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | Ph 3; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | Ph 4; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | Ph 5; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | Ph 6; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | Ph 7; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | Ph 8; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | Ph 9; Temp: 25 ° C. | (1) ACD |
| logd | 4.42 | Ph 10; Temp: 25 ° C. | (1) ACD |
| Logp | 4.424 ± 0.618 | Temp: 25 ° C. | (1) ACD |
| Mass intrinsic solubility | 5.8 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Solubility ng Mass | 5.8 x 10-4 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-4 g/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 1.1 x 10-6 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.1 x 10-6 mol/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 528.55 | ||
| PKA | 12.51 ± 0.40 | Karamihan sa acidic temp: 25 ° C. | (1) ACD |
| PKA | -4.70 ± 0.60 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD |
| Presyon ng singaw | 6.91 x 10-20 Torr | Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Density
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Density | 1.35 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 389.8 ± 7.0 cm3/mol | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Malayang rotatable bond | 9 | (1) ACD | |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| H Mga Tanggap | 9 | (1) ACD | |
| H donor | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| Logp | 4.424 ± 0.618 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 528.55 |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
May kaugnayan sa istraktura
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Polar Surface Area | 99.1 A2 | (1) ACD | |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Boiling point | 688.2 ± 65.0 ° C. | Pindutin: 760 Torr | (1) ACD |
| Enthalpy ng singaw | 105.96 ± 3.0 kJ/mol | Pindutin: 760 Torr | (1) ACD |
| Flash point | 370.0 ± 34.3 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Magagamit ang spectra
1h nmr
13c nmr
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