ethyl 8-chloro-4-(dimethylamino)quinoline-3-carboxylate

• ChemBase编号: 123717
• 分子式: C14H15ClN2O2
• 平均质量: 278.7341
• 单一同位素质量: 278.08220541
• SMILES: c1(c(c2c(nc1)c(Cl)ccc2)N(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1N(C)C)cccc2Cl
• InChI: InChI=1S/C14H15ClN2O2/c1-4-19-14(18)10-8-16-12-9(13(10)17(2)3)6-5-7-11(12)15/h5-8H,4H2,1-3H3
• InChIKey: TYRVDQNVAONGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-chloro-4-(dimethylamino)quinoline-3-carboxylate
• IUPAC传统名: ethyl 8-chloro-4-(dimethylamino)quinoline-3-carboxylate
• 别名: ethyl 8-chloro-4-(dimethylamino)quinoline-3-carboxylate

登记号

• PubChem SID: 162218070
• PubChem CID: 35767023

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0969195
• LogD (pH = 7.4): 3.2017395
• Log P: 3.203274
• 摩尔折射率: 75.9866 cm^3
• 极化性: 29.910149 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true