2,2-dimethyl-8-methoxy-1,4-benzoxazepin-5(4H)-one | 144537-22-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 2,2-dimethyl-8-methoxy-1,4-benzoxazepin-5(4H)-one
• 英文别名: 8-Methoxy-2,2-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one；8-methoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one
• CAS: 144537-22-4
• 化学式: C₁₂H₁₅NO₃
• 分子量: 221.256
• InChiKey: QYPIDESYIFBZDQ-UHFFFAOYSA-N

物化性质

• 沸点：
  432.6±44.0 °C(Predicted)
• 密度：
  1.106±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  47.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-8-methoxy-1,4-benzoxazepin-5(4H)-one 在 劳森试剂 、 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 19.0h， 生成 8-Methoxy-2,2,4-trimethyl-3,4-dihydro-2H-benzo[f][1,4]oxazepine-5-thione
  参考文献：
  名称：

  Conformational analysis of 2,3-dihydro-2,2-dimethyl-1,4-benzoxazepines and their 1,5-isomers

  摘要：

  Conformational analysis of 2,3-dihydro-2,2-dimethyl-1,4-benzoxazepines (1, 3, 5, and 7) and their 1,5-isomers (2, ii, and 6) was performed by temperature dependent NMR measurements. The effect of substituents on the ring inversion was studied. The results obtained were corroborated by AMl calculations.

  DOI：

  10.1007/bf00807593
• 作为产物：
  描述：

  7-甲氧基-2,2-二甲基苯并二氢吡喃-4-酮 在 sodium azide 、 硫酸 作用下， 以 溶剂黄146 为溶剂， 反应 3.0h， 以47.3%的产率得到2,2-dimethyl-8-methoxy-1,4-benzoxazepin-5(4H)-one
  参考文献：
  名称：

  Synthesis of 2,2-Dimethylbenzoxazepinones by the Schmidt Reaction of 2,2-Dimethyl-4-chromanones

  摘要：

  2,3-Dihydro-2,2-dimethyl-1,4-benzoxazepin-5(4H)-ones and 2,3-dihydro-2,2-dimethyl-1,5-benzoxazepin-4(5H)-ones have been synthesized by the Schmidt reaction of 2,2-dimethyl-4-chromanones. 2,2-Dimethylbenzoxazepinthiones have been prepared by the reaction of 2,2-dimethylbenzoxazepinones with Lawesson's Reagent.

  DOI：

  10.3987/com-92-5978

文献信息

• Synthesis of 2,2-Dimethylbenzoxazepinones by the Beckmann Rearrangement of 2,2-Dimethyl-4-chromanone Oximes
  作者：Albert Lévai、G�or T葉h、Judit Hal�z、Tibor Tim�、L�zl� Frank、S�dor Hosztafi

  DOI：10.3987/com-93-6545

  日期：——

  2, 3-Dihydro-2,2-dimethyl-1,4-benzoxazepin-5(4H)-ones and 2,3-dihydro-2,2,6-trimethyl-1,5-benzoxazepin-4(5H)-ones have been synthesized by the Beckmann rearrangement of 2,2-dimethyl-4-chromanone oximes.
• Synthesis of 2,2-Dimethylbenzoxazepinones by the Schmidt Reaction of 2,2-Dimethyl-4-chromanones
  作者：Albert Lévai、Tibor Tim�、L�zl� Frank、S�dor Hosztafi

  DOI：10.3987/com-92-5978

  日期：——

  2,3-Dihydro-2,2-dimethyl-1,4-benzoxazepin-5(4H)-ones and 2,3-dihydro-2,2-dimethyl-1,5-benzoxazepin-4(5H)-ones have been synthesized by the Schmidt reaction of 2,2-dimethyl-4-chromanones. 2,2-Dimethylbenzoxazepinthiones have been prepared by the reaction of 2,2-dimethylbenzoxazepinones with Lawesson's Reagent.
• Conformational analysis of 2,3-dihydro-2,2-dimethyl-1,4-benzoxazepines and their 1,5-isomers
  作者：G. T�th、J. Hal�sz、A. L�vai、B. Rezessy

  DOI：10.1007/bf00807593

  日期：——

  Conformational analysis of 2,3-dihydro-2,2-dimethyl-1,4-benzoxazepines (1, 3, 5, and 7) and their 1,5-isomers (2, ii, and 6) was performed by temperature dependent NMR measurements. The effect of substituents on the ring inversion was studied. The results obtained were corroborated by AMl calculations.