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

• ChemBase编号: 308863
• 分子式: C5H6ClN3O2
• 平均质量: 175.57304
• 单一同位素质量: 175.01485413
• SMILES: c1(nc(on1)CCl)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CCl
• InChI: InChI=1S/C5H6ClN3O2/c1-7-5(10)4-8-3(2-6)11-9-4/h2H2,1H3,(H,7,10)
• InChIKey: WUWBDOPJHVZPAA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1158736-05-0
• MDL号: MFCD12198497

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29046494
• LogD (pH = 7.4): 0.29046267
• Log P: 0.29046497
• 摩尔折射率: 39.504 cm^3
• 极化性: 14.090841 Å^3
• 极化表面积: 68.02 Å^2