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

• ChemBase编号: 209177
• 分子式: C27H23N3O
• 平均质量: 405.49102
• 单一同位素质量: 405.18411237
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H23N3O/c1-17-7-11-19(12-8-17)16-28-27(31)24-15-22-21-5-3-4-6-23(21)29-26(22)25(30-24)20-13-9-18(2)10-14-20/h3-15,29H,16H2,1-2H3,(H,28,31)
• InChIKey: SUPUXJJEMHHGMX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265087
• PubChem CID: 5578359

理论计算性质

• 摩尔折射率: 124.3776 cm^3
• 极化性: 51.140495 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 12.396726
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.1177654
• LogD (pH = 7.4): 6.117768
• Log P: 6.1177716

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds