ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase编号: 807491
• 分子式: C13H10F3NO2S
• 平均质量: 301.2842096
• 单一同位素质量: 301.03843423
• SMILES: s1c(ncc1C(=O)OCC)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-2-19-12(18)10-7-17-11(20-10)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
• InChIKey: NOJHFQOJLDFDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• 别名: 2-(4-TRIFLUOROMETHYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0273776
• LogD (pH = 7.4): 4.0273814
• Log P: 4.027382
• 摩尔折射率: 78.8997 cm^3
• 极化性: 25.856148 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%