1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine

• ChemBase编号: 309043
• 分子式: C6H11N3O
• 平均质量: 141.17104
• 单一同位素质量: 141.09021199
• SMILES: n1c(onc1C)C(N)CC
• Canonical SMILES: CCC(c1onc(n1)C)N
• InChI: InChI=1S/C6H11N3O/c1-3-5(7)6-8-4(2)9-10-6/h5H,3,7H2,1-2H3
• InChIKey: RRHJAYOVZXARSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine
• IUPAC传统名: 1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine
• 别名: 1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-propanamine

登记号

• CAS号: 1018475-23-4
• MDL号: MFCD12177013

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2956662
• LogD (pH = 7.4): 0.3033527
• Log P: 0.6218513
• 摩尔折射率: 38.1168 cm^3
• 极化性: 14.278346 Å^3
• 极化表面积: 64.94 Å^2