3-bromo-5-ethyl-1,2,4-oxadiazole

• ChemBase编号: 309474
• 分子式: C4H5BrN2O
• 平均质量: 176.9993
• 单一同位素质量: 175.95852479
• SMILES: n1c(noc1CC)Br
• Canonical SMILES: CCc1nc(no1)Br
• InChI: InChI=1S/C4H5BrN2O/c1-2-3-6-4(5)7-8-3/h2H2,1H3
• InChIKey: WBNVODTUMQHJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 3-bromo-5-ethyl-1,2,4-oxadiazole
• 别名: 3-bromo-5-ethyl-1,2,4-oxadiazole

登记号

• CAS号: 1256643-25-0
• MDL号: MFCD18381922

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5334753
• LogD (pH = 7.4): 1.5334753
• Log P: 1.5334753
• 摩尔折射率: 33.8392 cm^3
• 极化性: 12.310006 Å^3
• 极化表面积: 38.92 Å^2