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

• ChemBase编号: 205834
• 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)NCc1ccc(cc1)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20ClN3O/c1-16-10-12-17(13-11-16)15-28-26(31)23-14-20-18-6-3-5-9-22(18)29-25(20)24(30-23)19-7-2-4-8-21(19)27/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: WYEUANJDNXKZRM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261744
• PubChem CID: 5576127

理论计算性质

• Acid pKa: 12.230885
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.208394
• LogD (pH = 7.4): 6.2083893
• Log P: 6.208395
• 摩尔折射率: 124.1412 cm^3
• 极化性: 51.14753 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