ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase编号: 96292
• 分子式: C13H12ClFN2O3
• 平均质量: 298.6973832
• 单一同位素质量: 298.05204815
• SMILES: n1c2c(cc(c1Cl)F)c(=O)c(cn2CC)C(=O)OCC
• Canonical SMILES: CCn1cc(C(=O)OCC)c(=O)c2c1nc(Cl)c(c2)F
• InChI: InChI=1S/C13H12ClFN2O3/c1-3-17-6-8(13(19)20-4-2)10(18)7-5-9(15)11(14)16-12(7)17/h5-6H,3-4H2,1-2H3
• InChIKey: VQRGWMZCXPPTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC传统名: ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• 别名: ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydro[1,8]naphthyridine-3-carboxylate

登记号

• MDL号: MFCD02090135
• PubChem SID: 162082941
• PubChem CID: 2781265

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8096576
• LogD (pH = 7.4): 2.8096576
• Log P: 2.8096576
• 摩尔折射率: 73.8332 cm^3
• 极化性: 26.956146 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true