3-(bromomethyl)-5-methyl-1,2,4-oxadiazole

• ChemBase编号: 310003
• 分子式: C4H5BrN2O
• 平均质量: 176.9993
• 单一同位素质量: 175.95852479
• SMILES: n1c(noc1C)CBr
• Canonical SMILES: BrCc1noc(n1)C
• InChI: InChI=1S/C4H5BrN2O/c1-3-6-4(2-5)7-8-3/h2H2,1H3
• InChIKey: NNNHJUIJOCYFBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 959406-40-7
• MDL号: MFCD16250353

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1866579
• LogD (pH = 7.4): 1.1866579
• Log P: 1.1866579
• 摩尔折射率: 33.4759 cm^3
• 极化性: 12.123414 Å^3
• 极化表面积: 38.92 Å^2