methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 307151
• 分子式: C7H13N3O
• 平均质量: 155.19762
• 单一同位素质量: 155.10586205
• SMILES: n1c(onc1CCC)CNC
• Canonical SMILES: CCCc1noc(n1)CNC
• InChI: InChI=1S/C7H13N3O/c1-3-4-6-9-7(5-8-2)11-10-6/h8H,3-5H2,1-2H3
• InChIKey: YKLQVPQLDNWCIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09055298

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5229413
• LogD (pH = 7.4): 0.89415723
• Log P: 1.0652565
• 摩尔折射率: 43.1014 cm^3
• 极化性: 16.109282 Å^3
• 极化表面积: 50.95 Å^2