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

• ChemBase编号: 205744
• 分子式: C27H22ClN3O2
• 平均质量: 455.93548
• 单一同位素质量: 455.14005464
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cc(Cl)ccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C27H22ClN3O2/c1-2-33-24-13-6-4-11-20(24)25-26-21(19-10-3-5-12-22(19)30-26)15-23(31-25)27(32)29-16-17-8-7-9-18(28)14-17/h3-15,30H,2,16H2,1H3,(H,29,32)
• InChIKey: WPPIBTJBXPVNRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261654
• PubChem CID: 5576070

理论计算性质

• Acid pKa: 12.195981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.8941092
• LogD (pH = 7.4): 5.894104
• Log P: 5.89411
• 摩尔折射率: 130.3118 cm^3
• 极化性: 53.68581 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 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