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

• ChemBase编号: 310023
• 分子式: C5H7BrN2O
• 平均质量: 191.02588
• 单一同位素质量: 189.97417485
• SMILES: n1c(noc1CC)CBr
• Canonical SMILES: CCc1onc(n1)CBr
• InChI: InChI=1S/C5H7BrN2O/c1-2-5-7-4(3-6)8-9-5/h2-3H2,1H3
• InChIKey: PSKGWMQXNRJLLQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22422034

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8356278
• LogD (pH = 7.4): 1.8356278
• Log P: 1.8356278
• 摩尔折射率: 38.1028 cm^3
• 极化性: 13.8894825 Å^3
• 极化表面积: 38.92 Å^2