2,3-dihydro-8-methoxy-2,2,6-trimethyl-1,5-benzoxazepin-4(5H)-one | 156965-45-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 香豆素
• 英文名称: 2,3-dihydro-8-methoxy-2,2,6-trimethyl-1,5-benzoxazepin-4(5H)-one
• 英文别名: 8-methoxy-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
• CAS: 156965-45-6
• 化学式: C₁₃H₁₇NO₃
• 分子量: 235.283
• InChiKey: LEESXUSDLNPRTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 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：

  2,3-dihydro-8-methoxy-2,2,6-trimethyl-1,5-benzoxazepin-4(5H)-one 在 劳森试剂 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以75.4%的产率得到3-Methoxy-1,6,6-trimethyl-6,7-dihydro-9H-5-oxa-9-aza-benzocycloheptene-8-thione
  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
• 作为产物：
  描述：

  7-methoxy-2,2,5-trimethyl-chroman-4-one 在 sodium azide 、 硫酸 作用下， 以 溶剂黄146 为溶剂， 反应 3.0h， 以48.9%的产率得到2,3-dihydro-8-methoxy-2,2,6-trimethyl-1,5-benzoxazepin-4(5H)-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.
• 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.