5-cyclobutyl-3-(3-methylphenyl)-1,2,4-oxadiazole

• ChemBase编号: 86379
• 分子式: C13H14N2O
• 平均质量: 214.26306
• 单一同位素质量: 214.11061308
• SMILES: n1c(C2CCC2)onc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)C1CCC1
• InChI: InChI=1S/C13H14N2O/c1-9-4-2-7-11(8-9)12-14-13(16-15-12)10-5-3-6-10/h2,4,7-8,10H,3,5-6H2,1H3
• InChIKey: GHYXWRQSVWUJRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-3-(3-methylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclobutyl-3-(3-methylphenyl)-1,2,4-oxadiazole
• 别名: 5-cyclobutyl-3-(3-methylphenyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD01765338
• PubChem SID: 162073495
• PubChem CID: 2798666

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9922223
• LogD (pH = 7.4): 3.9922225
• Log P: 3.9922225
• 摩尔折射率: 73.5673 cm^3
• 极化性: 24.035341 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true