benzyl (2R,3R,4R,5S,6R)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 171628
• 分子式: C32H30ClNO10
• 平均质量: 624.0343
• 单一同位素质量: 623.15582385
• SMILES: C(C(=O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)C(=O)OCc1ccccc1)c1c2cc(ccc2n(c1C)C(=O)c1ccc(cc1)Cl)OC
• Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O[C@H]1O[C@H](C(=O)OCc3ccccc3)[C@@H]([C@H]([C@H]1O)O)O)c(n2C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C32H30ClNO10/c1-17-22(23-14-21(41-2)12-13-24(23)34(17)30(39)19-8-10-20(33)11-9-19)15-25(35)43-32-28(38)26(36)27(37)29(44-32)31(40)42-16-18-6-4-3-5-7-18/h3-14,26-29,32,36-38H,15-16H2,1-2H3/t26-,27-,28+,29-,32+/m1/s1
• InChIKey: GAJOCELFORYMSZ-IOTTWRDDSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R,3R,4R,5S,6R)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: benzyl (2R,3R,4R,5S,6R)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: Indomethacin Acyl-β-D-glucopyranuronic Acid Phenyl Ester

登记号

• PubChem SID: 164227538
• PubChem CID: 71749491

理论计算性质

• 摩尔折射率: 156.4909 cm^3
• 极化性: 62.738697 Å^3
• 极化表面积: 153.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 12.161993
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.4522479
• LogD (pH = 7.4): 3.4522405
• Log P: 3.452248