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

• ChemBase编号: 307592
• 分子式: C5H9N3OS
• 平均质量: 159.20946
• 单一同位素质量: 159.04663292
• SMILES: n1c(noc1CN)CSC
• Canonical SMILES: CSCc1noc(n1)CN
• InChI: InChI=1S/C5H9N3OS/c1-10-3-4-7-5(2-6)9-8-4/h2-3,6H2,1H3
• InChIKey: FEDGAUALEORIEY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915920-09-1
• MDL号: MFCD08691643

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4451671
• LogD (pH = 7.4): -0.020686015
• Log P: 0.15587138
• 摩尔折射率: 41.5791 cm^3
• 极化性: 15.590888 Å^3
• 极化表面积: 64.94 Å^2