4,5-diethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4,5-dicarboxylate

• ChemBase编号: 796003
• 分子式: C16H14F3NO4S
• 平均质量: 373.3468696
• 单一同位素质量: 373.05956359
• SMILES: s1c(nc(c1C(=O)OCC)C(=O)OCC)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C(=O)OCC)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3NO4S/c1-3-23-14(21)11-12(15(22)24-4-2)25-13(20-11)9-5-7-10(8-6-9)16(17,18)19/h5-8H,3-4H2,1-2H3
• InChIKey: IVVXZXFSPQFIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-diethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-diethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4,5-dicarboxylate
• 别名: diethyl 2-(4-(trifluoromethyl)phenyl)thiazole-4,5-dicarboxylate

登记号

• CAS号: 444615-63-8

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.573517
• LogD (pH = 7.4): 4.573517
• Log P: 4.573517
• 摩尔折射率: 95.3016 cm^3
• 极化性: 32.21974 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%