N-[(3-chlorophenyl)methyl]-1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204356
• 分子式: C26H20ClN3O
• 平均质量: 425.9095
• 单一同位素质量: 425.12948996
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cc(Cl)ccc1)c1c(C)cccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20ClN3O/c1-16-7-2-3-10-19(16)24-25-21(20-11-4-5-12-22(20)29-25)14-23(30-24)26(31)28-15-17-8-6-9-18(27)13-17/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: PCLCTSDAWRHQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164260266
• PubChem CID: 5574839

理论计算性质

• Acid pKa: 12.379688
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.2083917
• LogD (pH = 7.4): 6.2083907
• Log P: 6.208395
• 摩尔折射率: 124.1412 cm^3
• 极化性: 51.129494 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