methyl (3S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 195291
• 分子式: C27H26N2O6
• 平均质量: 474.50514
• 单一同位素质量: 474.17908656
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c(c2c(c(cc(=O)o2)CC)cc1)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1C)oc(=O)cc3CC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H26N2O6/c1-4-16-11-25(31)35-26-15(2)23(10-9-17(16)26)34-14-24(30)29-13-21-19(12-22(29)27(32)33-3)18-7-5-6-8-20(18)28-21/h5-11,22,28H,4,12-14H2,1-3H3/t22-/m0/s1
• InChIKey: VURDKQZUBRIHMD-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164251201
• PubChem CID: 16398544

理论计算性质

• Acid pKa: 15.320384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6204243
• LogD (pH = 7.4): 3.6204243
• Log P: 3.6204243
• 摩尔折射率: 129.1214 cm^3
• 极化性: 50.751053 Å^3
• 极化表面积: 97.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds