4,5-dimethyl-3,6-dihydro-2H-1,2-oxazine

• ChemBase编号: 309734
• 分子式: C6H11NO
• 平均质量: 113.15764
• 单一同位素质量: 113.08406398
• SMILES: C1(=C(CONC1)C)C
• Canonical SMILES: CC1=C(C)CNOC1
• InChI: InChI=1S/C6H11NO/c1-5-3-7-8-4-6(5)2/h7H,3-4H2,1-2H3
• InChIKey: SZVLSXVIKPPAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-3,6-dihydro-2H-1,2-oxazine
• IUPAC传统名: 4,5-dimethyl-3,6-dihydro-2H-1,2-oxazine
• 别名: 4,5-dimethyl-3,6-dihydro-2H-1,2-oxazine

登记号

• MDL号: MFCD20441331

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5576605
• LogD (pH = 7.4): 0.7013757
• Log P: 0.7035537
• 摩尔折射率: 43.5721 cm^3
• 极化性: 13.029195 Å^3
• 极化表面积: 21.26 Å^2