methyl (3S)-2-{2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 196436
• 分子式: C28H27ClN2O6
• 平均质量: 522.97678
• 单一同位素质量: 522.15576427
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c(cc(=O)o2)CCCC)cc1Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C28H27ClN2O6/c1-3-4-7-16-10-27(33)37-24-13-25(20(29)11-18(16)24)36-15-26(32)31-14-22-19(12-23(31)28(34)35-2)17-8-5-6-9-21(17)30-22/h5-6,8-11,13,23,30H,3-4,7,12,14-15H2,1-2H3/t23-/m0/s1
• InChIKey: QNQXIMBSSPETOS-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-{2-[(4-butyl-6-chloro-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-butyl-6-chloro-2-oxochromen-7-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164252346
• PubChem CID: 16398780

理论计算性质

• Acid pKa: 15.32022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.600185
• LogD (pH = 7.4): 4.600185
• Log P: 4.600185
• 摩尔折射率: 138.087 cm^3
• 极化性: 54.564037 Å^3
• 极化表面积: 97.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds