3-(bromomethyl)-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 310030
• 分子式: C6H9BrN2O
• 平均质量: 205.05246
• 单一同位素质量: 203.98982492
• SMILES: n1c(onc1CBr)C(C)C
• Canonical SMILES: BrCc1noc(n1)C(C)C
• InChI: InChI=1S/C6H9BrN2O/c1-4(2)6-8-5(3-7)9-10-6/h4H,3H2,1-2H3
• InChIKey: MIBHNBZCYPLNDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22422035

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3722892
• LogD (pH = 7.4): 2.3722894
• Log P: 2.3722894
• 摩尔折射率: 42.6773 cm^3
• 极化性: 15.668212 Å^3
• 极化表面积: 38.92 Å^2