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

• ChemBase编号: 308679
• 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)C)C
• Canonical SMILES: CC1(CN)CC(=NO1)C
• InChI: InChI=1S/C6H12N2O/c1-5-3-6(2,4-7)9-8-5/h3-4,7H2,1-2H3
• InChIKey: GDFCBGWOVRCZAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1160246-57-0
• MDL号: MFCD11215432

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9843855
• LogD (pH = 7.4): -1.8488307
• Log P: -0.024577994
• 摩尔折射率: 34.8973 cm^3
• 极化性: 14.000937 Å^3
• 极化表面积: 47.61 Å^2