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

• ChemBase编号: 204555
• 分子式: C28H24ClN3O3
• 平均质量: 485.96146
• 单一同位素质量: 485.15061932
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C28H24ClN3O3/c1-34-24-12-9-18(15-25(24)35-2)26-27-21(20-5-3-4-6-22(20)31-27)16-23(32-26)28(33)30-14-13-17-7-10-19(29)11-8-17/h3-12,15-16,31H,13-14H2,1-2H3,(H,30,33)
• InChIKey: PYUCSSUWKZROPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260465
• PubChem CID: 5574959

理论计算性质

• Acid pKa: 12.382607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.668287
• LogD (pH = 7.4): 5.668288
• Log P: 5.668292
• 摩尔折射率: 136.7814 cm^3
• 极化性: 56.164356 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