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

• ChemBase编号: 204639
• 分子式: C29H27N3O4
• 平均质量: 481.54238
• 单一同位素质量: 481.20015636
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C29H27N3O4/c1-4-36-25-14-11-19(15-26(25)35-3)27-28-22(21-7-5-6-8-23(21)31-28)16-24(32-27)29(33)30-17-18-9-12-20(34-2)13-10-18/h5-16,31H,4,17H2,1-3H3,(H,30,33)
• InChIKey: HEQCJFKCEIXZHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260549
• PubChem CID: 5575011

理论计算性质

• Acid pKa: 12.378975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9747176
• LogD (pH = 7.4): 4.974719
• Log P: 4.974723
• 摩尔折射率: 138.4334 cm^3
• 极化性: 56.843365 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds