1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206328
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)c2nc(C)c3c(c2)c2ccccc2[nH]3)cc(c1OC)OC
• InChI: InChI=1S/C23H23N3O4/c1-13-21-16(15-7-5-6-8-17(15)26-21)11-18(25-13)23(27)24-12-14-9-19(28-2)22(30-4)20(10-14)29-3/h5-11,26H,12H2,1-4H3,(H,24,27)
• InChIKey: KNNDQXOPVXNHRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262238
• PubChem CID: 5582413

理论计算性质

• Acid pKa: 12.916203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7161286
• LogD (pH = 7.4): 2.7162073
• Log P: 2.7162094
• 摩尔折射率: 113.5121 cm^3
• 极化性: 45.745323 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6
• 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