ethyl 4-chloro-6,8-difluoro-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 95293
• 分子式: C12H10ClF2NO2
• 平均质量: 273.6631064
• 单一同位素质量: 273.03681269
• SMILES: N1c2c(cc(cc2C(C(=C1)C(=O)OCC)Cl)F)F
• Canonical SMILES: CCOC(=O)C1=CNc2c(C1Cl)cc(cc2F)F
• InChI: InChI=1S/C12H10ClF2NO2/c1-2-18-12(17)8-5-16-11-7(10(8)13)3-6(14)4-9(11)15/h3-5,10,16H,2H2,1H3
• InChIKey: AHOBOAZZQJLRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-6,8-difluoro-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-chloro-6,8-difluoro-1,4-dihydroquinoline-3-carboxylate
• 别名: ethyl 4-chloro-6,8-difluoro-1,4-dihydroquinoline-3-carboxylate

登记号

• MDL号: MFCD00205997
• PubChem SID: 162081943
• PubChem CID: 2779523

理论计算性质

• Acid pKa: 11.732246
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6786413
• LogD (pH = 7.4): 2.6786222
• Log P: 2.6786416
• 摩尔折射率: 64.6177 cm^3
• 极化性: 23.68271 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true