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

• ChemBase编号: 205682
• 分子式: C28H23Cl2N3O3
• 平均质量: 520.40652
• 单一同位素质量: 519.11164697
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C28H23Cl2N3O3/c1-35-24-10-8-17(13-25(24)36-2)26-27-20(19-5-3-4-6-22(19)32-27)15-23(33-26)28(34)31-12-11-16-7-9-18(29)14-21(16)30/h3-10,13-15,32H,11-12H2,1-2H3,(H,31,34)
• InChIKey: NPZCMZOZDTXLGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261592
• PubChem CID: 5576029

理论计算性质

• Acid pKa: 12.3826065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.272331
• LogD (pH = 7.4): 6.2723327
• Log P: 6.272337
• 摩尔折射率: 141.5862 cm^3
• 极化性: 57.992863 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds