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

• ChemBase编号: 307028
• 分子式: C5H10N2O
• 平均质量: 114.1457
• 单一同位素质量: 114.07931295
• SMILES: N1=C(CC(O1)CN)C
• Canonical SMILES: CC1=NOC(C1)CN
• InChI: InChI=1S/C5H10N2O/c1-4-2-5(3-6)8-7-4/h5H,2-3,6H2,1H3
• InChIKey: WGEHEKHOMIDZQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 959311-13-8
• MDL号: MFCD11215428

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2547765
• LogD (pH = 7.4): -2.0759473
• Log P: -0.30515465
• 摩尔折射率: 30.2591 cm^3
• 极化性: 12.163895 Å^3
• 极化表面积: 47.61 Å^2