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

• ChemBase编号: 807406
• 分子式: C12H9F2NO2S
• 平均质量: 269.2671664
• 单一同位素质量: 269.03220597
• SMILES: s1c(nc(c1)c1cc(cc(c1)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C12H9F2NO2S/c1-2-17-12(16)11-15-10(6-18-11)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3
• InChIKey: BLTIOCOELZJEIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.488348
• LogD (pH = 7.4): 3.488348
• Log P: 3.488348
• 摩尔折射率: 62.7145 cm^3
• 极化性: 24.773151 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%