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

• ChemBase编号: 204171
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C30H29N3O4/c1-4-37-26-14-11-20(17-27(26)36-3)28-29-23(22-7-5-6-8-24(22)32-29)18-25(33-28)30(34)31-16-15-19-9-12-21(35-2)13-10-19/h5-14,17-18,32H,4,15-16H2,1-3H3,(H,31,34)
• InChIKey: AKHVCJIUEMOKME-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260081
• PubChem CID: 5574712

理论计算性质

• Acid pKa: 12.382175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.2633786
• LogD (pH = 7.4): 5.26338
• Log P: 5.2633843
• 摩尔折射率: 143.1884 cm^3
• 极化性: 58.692104 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 9
• 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