1-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 210120
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCC(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCC(C)C)OC
• InChI: InChI=1S/C25H27N3O3/c1-15(2)11-12-26-25(29)21-14-18-17-7-5-6-8-20(17)27-23(18)24(28-21)19-13-16(30-3)9-10-22(19)31-4/h5-10,13-15,27H,11-12H2,1-4H3,(H,26,29)
• InChIKey: BVMWFRDJLKZYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164266030
• PubChem CID: 5579299

理论计算性质

• Acid pKa: 12.16469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.66203
• LogD (pH = 7.4): 4.6620245
• Log P: 4.662031
• 摩尔折射率: 121.0312 cm^3
• 极化性: 50.277832 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 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