3-(chloromethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 308597
• 分子式: C5H6ClN3O2
• 平均质量: 175.57304
• 单一同位素质量: 175.01485413
• SMILES: c1(nc(no1)CCl)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc(no1)CCl
• InChI: InChI=1S/C5H6ClN3O2/c1-7-4(10)5-8-3(2-6)9-11-5/h2H2,1H3,(H,7,10)
• InChIKey: PYBNYHHOFONAGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1123169-42-5
• MDL号: MFCD12198449

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29046467
• LogD (pH = 7.4): 0.29044056
• Log P: 0.29046497
• 摩尔折射率: 39.504 cm^3
• 极化性: 14.090923 Å^3
• 极化表面积: 68.02 Å^2