5-cyclobutyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 96630
• 分子式: C13H11F3N2O2
• 平均质量: 284.2338496
• 单一同位素质量: 284.07726226
• SMILES: n1c(C2CCC2)onc1c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)c1noc(n1)C1CCC1)(F)F
• InChI: InChI=1S/C13H11F3N2O2/c14-13(15,16)19-10-6-4-8(5-7-10)11-17-12(20-18-11)9-2-1-3-9/h4-7,9H,1-3H2
• InChIKey: UFLGNFPHBAWESD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01765297
• PubChem SID: 162083279
• PubChem CID: 2781832

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0706267
• LogD (pH = 7.4): 5.0706267
• Log P: 5.0706267
• 摩尔折射率: 71.5964 cm^3
• 极化性: 24.176958 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false