(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine

• ChemBase编号: 308793
• 分子式: C6H12N2O
• 平均质量: 128.17228
• 单一同位素质量: 128.09496301
• SMILES: N1=C(CC(O1)CN)CC
• Canonical SMILES: NCC1ON=C(C1)CC
• InChI: InChI=1S/C6H12N2O/c1-2-5-3-6(4-7)9-8-5/h6H,2-4,7H2,1H3
• InChIKey: OSTRPKKMBVWFFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine
• IUPAC传统名: (3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine
• 别名: 1-(3-ethyl-4,5-dihydro-5-isoxazolyl)methanamine

登记号

• CAS号: 1160245-60-2
• MDL号: MFCD11215436

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5541806
• LogD (pH = 7.4): -1.3754052
• Log P: 0.39538118
• 摩尔折射率: 34.886 cm^3
• 极化性: 14.000937 Å^3
• 极化表面积: 47.61 Å^2