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

• ChemBase编号: 802807
• 分子式: C6H5F3N2O3
• 平均质量: 210.1107096
• 单一同位素质量: 210.02522669
• SMILES: o1nc(nc1C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1onc(n1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O3/c1-2-13-4(12)3-10-5(11-14-3)6(7,8)9/h2H2,1H3
• InChIKey: NTPSWYWOOBXDNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7699873
• LogD (pH = 7.4): 1.7699873
• Log P: 1.7699873
• 摩尔折射率: 38.5598 cm^3
• 极化性: 13.594011 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%