2-(dimethoxymethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

• ChemBase编号: 814461
• 分子式: C12H11F3N2O3
• 平均质量: 288.2225496
• 单一同位素质量: 288.07217688
• SMILES: o1c(nnc1c1ccc(cc1)C(F)(F)F)C(OC)OC
• Canonical SMILES: COC(c1nnc(o1)c1ccc(cc1)C(F)(F)F)OC
• InChI: InChI=1S/C12H11F3N2O3/c1-18-11(19-2)10-17-16-9(20-10)7-3-5-8(6-4-7)12(13,14)15/h3-6,11H,1-2H3
• InChIKey: PUIUBEWDFVIJOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1196155-96-0

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1606343
• LogD (pH = 7.4): 2.1606343
• Log P: 2.1606343
• 摩尔折射率: 74.9026 cm^3
• 极化性: 23.910715 Å^3
• 极化表面积: 57.38 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%