N'-hydroxy-N-(3-methyl-1,2-oxazol-5-yl)methanimidamide

• ChemBase编号: 79238
• 分子式: C5H7N3O2
• 平均质量: 141.12798
• 单一同位素质量: 141.05382648
• SMILES: n1c(cc(o1)N/C=N/O)C
• Canonical SMILES: Cc1cc(on1)N/C=N/O
• InChI: InChI=1S/C5H7N3O2/c1-4-2-5(10-8-4)6-3-7-9/h2-3,9H,1H3,(H,6,7)
• InChIKey: UASWPWXQJPCYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-hydroxy-N-(3-methyl-1,2-oxazol-5-yl)methanimidamide
• IUPAC传统名: N'-hydroxy-N-(3-methyl-1,2-oxazol-5-yl)methanimidamide
• 别名: N'-hydroxy-N-(3-methylisoxazol-5-yl)iminoformamide

登记号

• MDL号: MFCD00828934
• PubChem SID: 162044001
• PubChem CID: 5708515

理论计算性质

• Acid pKa: 10.115553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24331523
• LogD (pH = 7.4): -0.24389103
• Log P: -0.24305616
• 摩尔折射率: 35.539 cm^3
• 极化性: 12.5935955 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true