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

• ChemBase编号: 204200
• 分子式: C28H25N3O4
• 平均质量: 467.5158
• 单一同位素质量: 467.1845063
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1c(OC)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1OC)OC
• InChI: InChI=1S/C28H25N3O4/c1-33-18-12-13-25(35-3)21(14-18)27-26-20(19-9-5-6-10-22(19)30-26)15-23(31-27)28(32)29-16-17-8-4-7-11-24(17)34-2/h4-15,30H,16H2,1-3H3,(H,29,32)
• InChIKey: RWCBTKBPAHFJMQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260110
• PubChem CID: 5574724

理论计算性质

• Acid pKa: 12.161196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.617914
• LogD (pH = 7.4): 4.6179085
• Log P: 4.617915
• 摩尔折射率: 133.6848 cm^3
• 极化性: 55.002243 Å^3
• 极化表面积: 85.47 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