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

• ChemBase编号: 207745
• 分子式: C26H21N3O
• 平均质量: 391.46444
• 单一同位素质量: 391.16846231
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H21N3O/c1-17-11-13-18(14-12-17)16-27-26(30)23-15-21-20-9-5-6-10-22(20)28-25(21)24(29-23)19-7-3-2-4-8-19/h2-15,28H,16H2,1H3,(H,27,30)
• InChIKey: UGCRBVBSKPVJJN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263655
• PubChem CID: 5577434

理论计算性质

• Acid pKa: 12.374703
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.604345
• LogD (pH = 7.4): 5.6043463
• Log P: 5.60435
• 摩尔折射率: 119.3364 cm^3
• 极化性: 49.37867 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds