ethyl 1-cyclopropyl-7-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 165281
• 分子式: C16H16FNO4
• 平均质量: 305.3009432
• 单一同位素质量: 305.10633622
• SMILES: Fc1c(cc2c(c1)n(cc(c2=O)C(=O)OCC)C1CC1)OC
• Canonical SMILES: CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)F)OC
• InChI: InChI=1S/C16H16FNO4/c1-3-22-16(20)11-8-18(9-4-5-9)13-7-12(17)14(21-2)6-10(13)15(11)19/h6-9H,3-5H2,1-2H3
• InChIKey: POYBYZOYVNBQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclopropyl-7-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 1-cyclopropyl-7-fluoro-6-methoxy-4-oxoquinoline-3-carboxylate
• 别名: 1-Cyclopropyl-1,4-dihydro-7-fluoro-6-methoxy-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester

登记号

• PubChem SID: 162259414
• PubChem CID: 71315105

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.559736
• LogD (pH = 7.4): 2.559736
• Log P: 2.559736
• 摩尔折射率: 78.7363 cm^3
• 极化性: 29.424131 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Off-White Solid