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

• ChemBase编号: 210772
• 分子式: C26H20ClN3O
• 平均质量: 425.9095
• 单一同位素质量: 425.12948996
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C26H20ClN3O/c1-16-6-10-18(11-7-16)24-25-21(20-4-2-3-5-22(20)29-25)14-23(30-24)26(31)28-15-17-8-12-19(27)13-9-17/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: PYPDJUZRFIQPGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266682
• PubChem CID: 5580176

理论计算性质

• Acid pKa: 12.396711
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.208389
• LogD (pH = 7.4): 6.2083907
• Log P: 6.208395
• 摩尔折射率: 124.1412 cm^3
• 极化性: 51.12782 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