N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206147
• 分子式: C31H31N3O5
• 平均质量: 525.59494
• 单一同位素质量: 525.22637111
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H31N3O5/c1-5-39-26-13-11-20(17-28(26)38-4)29-30-22(21-8-6-7-9-23(21)33-30)18-24(34-29)31(35)32-15-14-19-10-12-25(36-2)27(16-19)37-3/h6-13,16-18,33H,5,14-15H2,1-4H3,(H,32,35)
• InChIKey: IJVJTMVNQGHCEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262057
• PubChem CID: 5582272

理论计算性质

• Acid pKa: 12.382175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.1057076
• LogD (pH = 7.4): 5.1057086
• Log P: 5.105713
• 摩尔折射率: 149.6516 cm^3
• 极化性: 61.178036 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 10
• 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