ethyl 4-chloro-2-(methylsulfanyl)-8-(trifluoromethyl)quinoline-3-carboxylate

• ChemBase编号: 95938
• 分子式: C14H11ClF3NO2S
• 平均质量: 349.7558496
• 单一同位素质量: 349.01511194
• SMILES: n1c(c(c(c2cccc(c12)C(F)(F)F)Cl)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(SC)nc2c(c1Cl)cccc2C(F)(F)F
• InChI: InChI=1S/C14H11ClF3NO2S/c1-3-21-13(20)9-10(15)7-5-4-6-8(14(16,17)18)11(7)19-12(9)22-2/h4-6H,3H2,1-2H3
• InChIKey: IWNUVTBXLDFTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-2-(methylsulfanyl)-8-(trifluoromethyl)quinoline-3-carboxylate
• IUPAC传统名: ethyl 4-chloro-2-(methylsulfanyl)-8-(trifluoromethyl)quinoline-3-carboxylate
• 别名: ethyl 4-chloro-2-(methylthio)-8-(trifluoromethyl)quinoline-3-carboxylate

登记号

• MDL号: MFCD00276617
• PubChem SID: 162082587
• PubChem CID: 2780669

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1957526
• LogD (pH = 7.4): 5.195753
• Log P: 5.195753
• 摩尔折射率: 80.6041 cm^3
• 极化性: 31.130543 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false