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

• ChemBase编号: 96471
• 分子式: C10H7F3N2O
• 平均质量: 228.1705896
• 单一同位素质量: 228.05104751
• SMILES: n1c(C(F)(F)F)onc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O/c1-6-2-4-7(5-3-6)8-14-9(16-15-8)10(11,12)13/h2-5H,1H3
• InChIKey: ZJQCQOQJVRBTCS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02090181
• PubChem SID: 162083120
• PubChem CID: 2781559

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9214952
• LogD (pH = 7.4): 3.9214952
• Log P: 3.9214952
• 摩尔折射率: 62.5773 cm^3
• 极化性: 18.695768 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