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

• ChemBase编号: 188739
• 分子式: C20H17N3O
• 平均质量: 315.36848
• 单一同位素质量: 315.13716218
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)Nc1cc(ccc1)C)c2)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H17N3O/c1-12-6-5-7-14(10-12)22-20(24)18-11-16-15-8-3-4-9-17(15)23-19(16)13(2)21-18/h3-11,23H,1-2H3,(H,22,24)
• InChIKey: UYTLTNTUSHVNTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244649
• PubChem CID: 5409744

理论计算性质

• Acid pKa: 11.864031
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.995721
• LogD (pH = 7.4): 3.9957256
• Log P: 3.99574
• 摩尔折射率: 96.1095 cm^3
• 极化性: 38.401154 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds