methyl 2-(8-fluoro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate

• ChemBase编号: 124024
• 分子式: C13H12FNO3
• 平均质量: 249.2376832
• 单一同位素质量: 249.08012147
• SMILES: n1(c2c(c(=O)cc1C)cccc2F)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(C)cc(=O)c2c1c(F)ccc2
• InChI: InChI=1S/C13H12FNO3/c1-8-6-11(16)9-4-3-5-10(14)13(9)15(8)7-12(17)18-2/h3-6H,7H2,1-2H3
• InChIKey: OZOKGGPVNDIVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(8-fluoro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(8-fluoro-2-methyl-4-oxoquinolin-1-yl)acetate
• 别名: methyl 2-(8-fluoro-2-methyl-4-oxoquinolin-1(4H)-yl)acetate

登记号

• PubChem SID: 162218377
• PubChem CID: 39890567

理论计算性质

• Acid pKa: 16.782242
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7545143
• LogD (pH = 7.4): 1.7545143
• Log P: 1.7545143
• 摩尔折射率: 66.1427 cm^3
• 极化性: 23.933523 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true