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

• ChemBase编号: 205125
• 分子式: C26H19Cl2N3O2
• 平均质量: 476.35396
• 单一同位素质量: 475.08543222
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C26H19Cl2N3O2/c1-33-17-6-4-5-16(12-17)24-25-19(18-7-2-3-8-22(18)30-25)13-23(31-24)26(32)29-14-15-9-10-20(27)21(28)11-15/h2-13,30H,14H2,1H3,(H,29,32)
• InChIKey: ZOJUZZDOGYONOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261035
• PubChem CID: 5575613

理论计算性质

• Acid pKa: 12.343036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.1413426
• LogD (pH = 7.4): 6.1413426
• Log P: 6.141347
• 摩尔折射率: 130.368 cm^3
• 极化性: 53.6758 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 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