4-methyl-7-[(2,6-diethylphenyl)imino]perhydro[1,4]diazepin-5-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-methyl-7-[(2,6-diethylphenyl)imino]perhydro[1,4]diazepin-5-one
• 英文别名: 7-(2,6-diethylanilino)-4-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
• 化学式: C₁₆H₂₃N₃O
• 分子量: 273.378
• InChiKey: XXPYWIMIDWTOEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  44.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,6-二乙基苯胺 在 三乙胺 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 20.0~700.0 ℃ 、6.89 MPa 条件下， 反应 162.0h， 生成 4-methyl-7-[(2,6-diethylphenyl)imino]perhydro[1,4]diazepin-5-one
  参考文献：
  名称：

  Iminopropadienones from Dioxanediones, Isoxazolopyrimidinones, Pyridopyrimidinones, and Pyridopyrimidinium Olates

  摘要：

  Iminopropadienones, RN=C=C=C=O, can be generated from four different types of precursors in flash vacuum thermolysis reactions: 1,3-dioxane-4,6-diones 1, isoxazolopyrimidinones 2, pyridopyrimidinium olates 3, and pyridopyrimidinones 4. 2,6-Difluorophenyl-, 2,6-diethylphenyl-, o-tertbutylphenyl-, and mesityliminopropadienone have been directly observed by Ar matrix IR spectroscopy in one or more of these reactions. Reactions with bis-nucleophiles afford pyridopyrimidinones and perhydrodiazepinone derivatives.

  DOI：

  10.1021/jo026275+

文献信息

• Iminopropadienones from Dioxanediones, Isoxazolopyrimidinones, Pyridopyrimidinones, and Pyridopyrimidinium Olates
  作者：Majed Shtaiwi、Curt Wentrup

  DOI：10.1021/jo026275+

  日期：2002.11.1

  Iminopropadienones, RN=C=C=C=O, can be generated from four different types of precursors in flash vacuum thermolysis reactions: 1,3-dioxane-4,6-diones 1, isoxazolopyrimidinones 2, pyridopyrimidinium olates 3, and pyridopyrimidinones 4. 2,6-Difluorophenyl-, 2,6-diethylphenyl-, o-tertbutylphenyl-, and mesityliminopropadienone have been directly observed by Ar matrix IR spectroscopy in one or more of these reactions. Reactions with bis-nucleophiles afford pyridopyrimidinones and perhydrodiazepinone derivatives.