(4S)-2-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]formamido}methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 169022
• 分子式: C18H19ClFN3O4S
• 平均质量: 427.8775632
• 单一同位素质量: 427.076883
• SMILES: C1(SC(N[C@H]1C(=O)O)CNC(=O)c1c(noc1C)c1c(cccc1Cl)F)(C)C
• Canonical SMILES: OC(=O)[C@@H]1NC(SC1(C)C)CNC(=O)c1c(C)onc1c1c(F)cccc1Cl
• InChI: InChI=1S/C18H19ClFN3O4S/c1-8-12(14(23-27-8)13-9(19)5-4-6-10(13)20)16(24)21-7-11-22-15(17(25)26)18(2,3)28-11/h4-6,11,15,22H,7H2,1-3H3,(H,21,24)(H,25,26)/t11?,15-/m0/s1
• InChIKey: GBFSDMWQIFGGKS-MHTVFEQDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-2-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]formamido}methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: (4S)-2-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]formamido}methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• 别名: 2-[[[[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]methyl]-5,5-dimethyl-4-thiazolidinecarboxylic Acid; Flucloxacillin Penilloic Acid(Mixture of Diastereomers)

登记号

• PubChem SID: 162263154
• PubChem CID: 71316777

理论计算性质

• Acid pKa: 3.1545298
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6300282
• LogD (pH = 7.4): 0.05727876
• Log P: 0.6390213
• 摩尔折射率: 104.1014 cm^3
• 极化性: 40.82314 Å^3
• 极化表面积: 104.46 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 - F419180

A degradation product/impurity of Flucloxacillin (F419200).

参考文献

• Aboul K.A., et al.: Anal. Lett., 17, 1667 (1984)