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

• ChemBase编号: 307222
• 分子式: C8H15N3O
• 平均质量: 169.2242
• 单一同位素质量: 169.12151212
• SMILES: n1c(onc1CC)CNC(C)C
• Canonical SMILES: CCc1noc(n1)CNC(C)C
• InChI: InChI=1S/C8H15N3O/c1-4-7-10-8(12-11-7)5-9-6(2)3/h6,9H,4-5H2,1-3H3
• InChIKey: IDWQREWRKBJTBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915922-00-8
• MDL号: MFCD08691559

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31724688
• LogD (pH = 7.4): 1.1834748
• Log P: 1.4052958
• 摩尔折射率: 47.6678 cm^3
• 极化性: 17.943115 Å^3
• 极化表面积: 50.95 Å^2