[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methanamine

• ChemBase编号: 307674
• 分子式: C6H11N3O2
• 平均质量: 157.17044
• 单一同位素质量: 157.08512661
• SMILES: n1c(noc1CCOC)CN
• Canonical SMILES: COCCc1nc(no1)CN
• InChI: InChI=1S/C6H11N3O2/c1-10-3-2-6-8-5(4-7)9-11-6/h2-4,7H2,1H3
• InChIKey: WVLDDGILNJNXDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1177276-77-5
• MDL号: MFCD09971201

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3856623
• LogD (pH = 7.4): -0.77207965
• Log P: -0.43464297
• 摩尔折射率: 40.2517 cm^3
• 极化性: 15.021254 Å^3
• 极化表面积: 74.17 Å^2