ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase编号: 164239
• 分子式: C17H10ClF3N2O3
• 平均质量: 382.7211096
• 单一同位素质量: 382.03320453
• SMILES: c1(c(cc2c(n1)n(cc(c2=O)C(=O)OCC)c1ccc(cc1F)F)F)Cl
• Canonical SMILES: CCOC(=O)c1cn(c2ccc(cc2F)F)c2c(c1=O)cc(c(n2)Cl)F
• InChI: InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3
• InChIKey: JLSXYCZRMYCIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC传统名: ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• 别名: 7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid Ethyl Ester; Ethyl 1-(2,4-Difluorophenyl)-7-chloro-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate; 7-Chloro-6-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid Ethyl Ester

登记号

• CAS号: 100491-29-0
• PubChem SID: 162258374
• PubChem CID: 1268243

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.443145
• LogD (pH = 7.4): 4.443145
• Log P: 4.443145
• 摩尔折射率: 88.4717 cm^3
• 极化性: 32.371376 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

详细说明

Toronto Research Chemicals - C366350

An intermediate of Trovafloxacin (T893000) and analogs.

参考文献

• Chu, D., et al.: J. Med. Chem., 29, 2363 (1986)
• Ding, Y., et al.: Drug Dev. Res., 59, 227 (1986)