ethyl 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylate

• ChemBase编号: 803466
• 分子式: C6H5F3N2O3
• 平均质量: 210.1107096
• 单一同位素质量: 210.02522669
• SMILES: o1c(nnc1C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O3/c1-2-13-4(12)3-10-11-5(14-3)6(7,8)9/h2H2,1H3
• InChIKey: UEWHDKZLUMERPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC传统名: ethyl 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylate
• 别名: ETHYL 5-(TRIFLUOROMETHYL)-1,3,4-OXADIAZOLE-2-CARBOXYLATE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7479087
• LogD (pH = 7.4): 0.7479087
• Log P: 0.7479087
• 摩尔折射率: 38.6856 cm^3
• 极化性: 13.591765 Å^3
• 极化表面积: 65.22 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%