N-butyl-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 210453
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O/c1-3-4-13-24-23(27)20-14-18-17-7-5-6-8-19(17)25-22(18)21(26-20)16-11-9-15(2)10-12-16/h5-12,14,25H,3-4,13H2,1-2H3,(H,24,27)
• InChIKey: OIOBSRSPYFOHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-butyl-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164266363
• PubChem CID: 5579876

理论计算性质

• Acid pKa: 12.400141
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.20377
• LogD (pH = 7.4): 5.203772
• Log P: 5.203776
• 摩尔折射率: 108.5974 cm^3
• 极化性: 45.2713 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 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