7-(acetyloxy)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4-methyl-2-oxo-2H-chromen-5-yl acetate

• ChemBase编号: 218566
• 分子式: C27H26N2O8
• 平均质量: 506.50394
• 单一同位素质量: 506.1689158
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC(=O)C)OC(=O)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)c(OC(=O)C)cc(c3)OC(=O)C)c[nH]2
• InChI: InChI=1S/C27H26N2O8/c1-14-20(12-25(32)28-8-7-17-13-29-22-6-5-18(34-4)9-21(17)22)27(33)37-24-11-19(35-15(2)30)10-23(26(14)24)36-16(3)31/h5-6,9-11,13,29H,7-8,12H2,1-4H3,(H,28,32)
• InChIKey: DJQHQJOIVTTZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(acetyloxy)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4-methyl-2-oxo-2H-chromen-5-yl acetate
• IUPAC传统名: 7-(acetyloxy)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4-methyl-2-oxochromen-5-yl acetate

登记号

• PubChem SID: 164274476
• PubChem CID: 16408523

理论计算性质

• Acid pKa: 14.583722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.188112
• LogD (pH = 7.4): 2.188112
• Log P: 2.188112
• 摩尔折射率: 132.3551 cm^3
• 极化性: 52.30971 Å^3
• 极化表面积: 133.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds