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

• ChemBase编号: 205916
• 分子式: C28H25N3O3
• 平均质量: 451.5164
• 单一同位素质量: 451.18959168
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H25N3O3/c1-17-8-10-18(11-9-17)16-29-28(32)23-15-21-20-6-4-5-7-22(20)30-27(21)26(31-23)19-12-13-24(33-2)25(14-19)34-3/h4-15,30H,16H2,1-3H3,(H,29,32)
• InChIKey: DXLGMFHSTZRTFB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261826
• PubChem CID: 5576178

理论计算性质

• Acid pKa: 12.379404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.2890024
• LogD (pH = 7.4): 5.2890034
• Log P: 5.2890077
• 摩尔折射率: 132.2628 cm^3
• 极化性: 54.288254 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 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