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

• ChemBase编号: 206820
• 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)OC)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2ccc(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C29H27N3O4/c1-34-20-11-8-18(9-12-20)14-15-30-29(33)24-17-22-21-6-4-5-7-23(21)31-28(22)27(32-24)19-10-13-25(35-2)26(16-19)36-3/h4-13,16-17,31H,14-15H2,1-3H3,(H,30,33)
• InChIKey: FWTHNMAOHXJVIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262730
• PubChem CID: 5576622

理论计算性质

• Acid pKa: 12.382607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.906571
• LogD (pH = 7.4): 4.9065723
• Log P: 4.906576
• 摩尔折射率: 138.4398 cm^3
• 极化性: 56.84562 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