methyl(1,2,4-oxadiazol-3-ylmethyl)amine

• ChemBase编号: 306397
• 分子式: C4H7N3O
• 平均质量: 113.11788
• 单一同位素质量: 113.05891186
• SMILES: n1c(noc1)CNC
• Canonical SMILES: CNCc1nocn1
• InChI: InChI=1S/C4H7N3O/c1-5-2-4-6-3-8-7-4/h3,5H,2H2,1H3
• InChIKey: XJUQLFVCCWNFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2,4-oxadiazol-3-ylmethyl)amine
• IUPAC传统名: methyl(1,2,4-oxadiazol-3-ylmethyl)amine
• 别名: N-methyl-1-(1,2,4-oxadiazol-3-yl)methanamine

登记号

• MDL号: MFCD10700187

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6785718
• LogD (pH = 7.4): -0.3673957
• Log P: -0.24181893
• 摩尔折射率: 29.4328 cm^3
• 极化性: 10.702657 Å^3
• 极化表面积: 50.95 Å^2