methyl (3S)-2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 197682
• 分子式: C29H30N2O6
• 平均质量: 502.5583
• 单一同位素质量: 502.21038669
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N1Cc3[nH]c4c(c3C[C@H]1C(=O)OC)cccc4)cc(c2)C
• InChI: InChI=1S/C29H30N2O6/c1-4-5-8-18-13-27(33)37-25-12-17(2)11-24(28(18)25)36-16-26(32)31-15-22-20(14-23(31)29(34)35-3)19-9-6-7-10-21(19)30-22/h6-7,9-13,23,30H,4-5,8,14-16H2,1-3H3/t23-/m0/s1
• InChIKey: USKDWDUNHJEKIJ-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-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-7-methyl-2-oxochromen-5-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164253592
• PubChem CID: 16399017

理论计算性质

• Acid pKa: 15.320338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5095615
• LogD (pH = 7.4): 4.5095615
• Log P: 4.5095615
• 摩尔折射率: 138.3234 cm^3
• 极化性: 54.43171 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

• 分类: Derivatives & analogs of Natural Compounds