ethyl 2-(3-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxylate

• ChemBase编号: 807472
• 分子式: C13H12FNO2S
• 平均质量: 265.3032832
• 单一同位素质量: 265.05727785
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(cc(c1)C)F
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cc(C)cc(c1)F
• InChI: InChI=1S/C13H12FNO2S/c1-3-17-13(16)11-7-18-12(15-11)9-4-8(2)5-10(14)6-9/h4-7H,3H2,1-2H3
• InChIKey: RKXJNJJOYUZCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-(3-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxylate
• 别名: 2-(3-FLUORO-5-METHYL-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8590667
• LogD (pH = 7.4): 3.8590674
• Log P: 3.8590674
• 摩尔折射率: 78.0275 cm^3
• 极化性: 26.12776 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%