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

• ChemBase编号: 252904
• 分子式: C12H9F3N2O3
• 平均质量: 286.2066696
• 单一同位素质量: 286.05652682
• SMILES: n1c(onc1c1cc(C(F)(F)F)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-2-19-11(18)10-16-9(17-20-10)7-4-3-5-8(6-7)12(13,14)15/h3-6H,2H2,1H3
• InChIKey: KTMKXCWXRJXHAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02102660
• PubChem SID: 164308814
• PubChem CID: 1472632

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4269416
• LogD (pH = 7.4): 3.4269416
• Log P: 3.4269416
• 摩尔折射率: 74.31 cm^3
• 极化性: 23.3184 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.579

产品相关信息

• 纯度: 95%