methyl 2-(6-fluoro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate

• ChemBase编号: 124228
• 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)cc(cc2)F)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(C)cc(=O)c2c1ccc(c2)F
• InChI: InChI=1S/C13H12FNO3/c1-8-5-12(16)10-6-9(14)3-4-11(10)15(8)7-13(17)18-2/h3-6H,7H2,1-2H3
• InChIKey: IMLWNTVALCHHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(6-fluoro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(6-fluoro-2-methyl-4-oxoquinolin-1-yl)acetate
• 别名: methyl 2-(6-fluoro-2-methyl-4-oxoquinolin-1(4H)-yl)acetate

登记号

• PubChem SID: 162218581
• PubChem CID: 39890562

理论计算性质

• Acid pKa: 16.771545
• 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: 23.93204 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