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

• ChemBase编号: 308615
• 分子式: C6H8ClN3O2
• 平均质量: 189.59962
• 单一同位素质量: 189.03050419
• SMILES: c1(nc(no1)CCl)C(=O)N(C)C
• Canonical SMILES: ClCc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C6H8ClN3O2/c1-10(2)6(11)5-8-4(3-7)9-12-5/h3H2,1-2H3
• InChIKey: KNJWLFRSGWXJFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1185320-35-7
• MDL号: MFCD12827471

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5260518
• LogD (pH = 7.4): 0.5260518
• Log P: 0.5260518
• 摩尔折射率: 44.4007 cm^3
• 极化性: 15.885074 Å^3
• 极化表面积: 59.23 Å^2