{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}methanol

• ChemBase编号: 307594
• 分子式: C6H11N3O2
• 平均质量: 157.17044
• 单一同位素质量: 157.08512661
• SMILES: n1c(noc1CO)CN(C)C
• Canonical SMILES: OCc1onc(n1)CN(C)C
• InChI: InChI=1S/C6H11N3O2/c1-9(2)3-5-7-6(4-10)11-8-5/h10H,3-4H2,1-2H3
• InChIKey: VQLPMDKOCKUBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}methanol
• IUPAC传统名: {3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}methanol
• 别名: {3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}methanol

登记号

• CAS号: 1208483-04-8
• MDL号: MFCD12198427

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87127244
• LogD (pH = 7.4): -0.40909418
• Log P: -0.3984458
• 摩尔折射率: 40.8704 cm^3
• 极化性: 15.024815 Å^3
• 极化表面积: 62.39 Å^2