ethyl 4-oxo-8-(trifluoromethoxy)-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 96763
• 分子式: C13H10F3NO4
• 平均质量: 301.2180096
• 单一同位素质量: 301.05619247
• SMILES: [nH]1cc(c(=O)c2cccc(c12)OC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cccc2OC(F)(F)F
• InChI: InChI=1S/C13H10F3NO4/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)21-13(14,15)16/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: MVLDLMQMSHLPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-8-(trifluoromethoxy)-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate
• 别名: ethyl 4-oxo-8-(trifluoromethoxy)-1,4-dihydroquinoline-3-carboxylate

登记号

• MDL号: MFCD00221480
• PubChem SID: 162083412
• PubChem CID: 2737194

理论计算性质

• Acid pKa: 5.620172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4753385
• LogD (pH = 7.4): 2.519515
• Log P: 3.70432
• 摩尔折射率: 63.681 cm^3
• 极化性: 24.424059 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true