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

• ChemBase编号: 206918
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H29N3O4/c1-4-37-25-12-8-6-10-21(25)28-29-22(20-9-5-7-11-23(20)32-29)18-24(33-28)30(34)31-16-15-19-13-14-26(35-2)27(17-19)36-3/h5-14,17-18,32H,4,15-16H2,1-3H3,(H,31,34)
• InChIKey: VUAMHUCXQJJTGB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262828
• PubChem CID: 5576713

理论计算性质

• Acid pKa: 12.199199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.263383
• LogD (pH = 7.4): 5.263378
• Log P: 5.2633843
• 摩尔折射率: 143.1884 cm^3
• 极化性: 58.697945 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