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

• ChemBase编号: 185750
• 分子式: C20H18Cl2N2O2
• 平均质量: 389.27512
• 单一同位素质量: 388.07453319
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(cc(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NC(c2ccc(cc2Cl)Cl)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H18Cl2N2O2/c1-2-26-20(25)17-10-14-12-5-3-4-6-16(12)23-19(14)18(24-17)13-8-7-11(21)9-15(13)22/h3-9,17-18,23-24H,2,10H2,1H3
• InChIKey: KTQLOLSJZZPXLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241660
• PubChem CID: 3726411

理论计算性质

• Acid pKa: 15.183899
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7669554
• LogD (pH = 7.4): 4.7751126
• Log P: 4.7752175
• 摩尔折射率: 102.8196 cm^3
• 极化性: 41.456913 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers(~4:1)
• 分类: Derivatives & analogs of Natural Compounds