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

• ChemBase编号: 205163
• 分子式: C26H20ClN3O2
• 平均质量: 441.9089
• 单一同位素质量: 441.12440458
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccc(cc1)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20ClN3O2/c1-32-17-12-10-16(11-13-17)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: REQXHPHHKHUFMX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261073
• PubChem CID: 5575640

理论计算性质

• Acid pKa: 12.230886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.5373015
• LogD (pH = 7.4): 5.5372963
• Log P: 5.537302
• 摩尔折射率: 125.5632 cm^3
• 极化性: 51.851105 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