methyl 3-(6-fluoro-4-oxo-1,4-dihydroquinolin-1-yl)propanoate

• ChemBase编号: 120948
• 分子式: C13H12FNO3
• 平均质量: 249.2376832
• 单一同位素质量: 249.08012147
• SMILES: c12c(n(ccc1=O)CCC(=O)OC)ccc(c2)F
• Canonical SMILES: COC(=O)CCn1ccc(=O)c2c1ccc(c2)F
• InChI: InChI=1S/C13H12FNO3/c1-18-13(17)5-7-15-6-4-12(16)10-8-9(14)2-3-11(10)15/h2-4,6,8H,5,7H2,1H3
• InChIKey: UWRBSKLYRGYQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(6-fluoro-4-oxo-1,4-dihydroquinolin-1-yl)propanoate
• IUPAC传统名: methyl 3-(6-fluoro-4-oxoquinolin-1-yl)propanoate
• 别名: methyl 3-(6-fluoro-4-oxoquinolin-1(4H)-yl)propanoate

登记号

• PubChem SID: 162215301
• PubChem CID: 53263191

理论计算性质

• Acid pKa: 16.496803
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.789376
• LogD (pH = 7.4): 1.7894534
• Log P: 1.7894543
• 摩尔折射率: 65.023 cm^3
• 极化性: 23.932737 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true