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

• ChemBase编号: 96635
• 分子式: C13H11F3N2O
• 平均质量: 268.2344496
• 单一同位素质量: 268.08234764
• SMILES: n1c(C2CCC2)onc1c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)C1CCC1)(F)F
• InChI: InChI=1S/C13H11F3N2O/c14-13(15,16)10-6-4-8(5-7-10)11-17-12(19-18-11)9-2-1-3-9/h4-7,9H,1-3H2
• InChIKey: FQWQTVMFFBOMAG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01765319
• PubChem SID: 162083284
• PubChem CID: 2781838

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3707395
• LogD (pH = 7.4): 4.3707395
• Log P: 4.3707395
• 摩尔折射率: 74.4998 cm^3
• 极化性: 23.40352 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true