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

• ChemBase编号: 96629
• 分子式: C14H10F6N2O
• 平均质量: 336.2324192
• 单一同位素质量: 336.06973227
• SMILES: n1c(C2CCC2)onc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)c1noc(n1)C1CCC1)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H10F6N2O/c15-13(16,17)9-4-8(5-10(6-9)14(18,19)20)11-21-12(23-22-11)7-2-1-3-7/h4-7H,1-3H2
• InChIKey: FJBZZTRVGRGIGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01765257
• PubChem SID: 162083278
• PubChem CID: 2781830

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.249063
• LogD (pH = 7.4): 5.249063
• Log P: 5.249063
• 摩尔折射率: 80.4735 cm^3
• 极化性: 24.911367 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false