3-[(8-Methoxypyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]benzonitrile | 833450-88-7

• 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: 3-[(8-Methoxypyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]benzonitrile
• 英文别名: 3-[(8-methoxypyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]benzonitrile
• CAS: 833450-88-7
• 化学式: C₁₉H₁₃N₅O₂
• 分子量: 343.345
• InChiKey: OTUCRLMWJPDGQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  92.4
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-[(8-Methoxypyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]benzonitrile 在 sodium tetrahydroborate 、 乙醇 作用下， 生成 3-[(8-Methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]benzonitrile
  参考文献：
  名称：

  Microwave-assisted three component one-pot synthesis of pyrimido-oxazepines

  摘要：

  A synthetic approach toward pyrimido-oxazepine analogs was developed through the use of microwave heating. Certain analogs can be made in one step, which make this a valuable tool in the investigation of this therapeutically relevant scaffold. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2006.12.058
• 作为产物：
  描述：

  间氨基苯甲腈 在 盐酸 、 caesium carbonate 作用下， 以 异丙醇 为溶剂， 生成 3-[(8-Methoxypyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]benzonitrile
  参考文献：
  名称：

  Microwave-assisted three component one-pot synthesis of pyrimido-oxazepines

  摘要：

  A synthetic approach toward pyrimido-oxazepine analogs was developed through the use of microwave heating. Certain analogs can be made in one step, which make this a valuable tool in the investigation of this therapeutically relevant scaffold. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2006.12.058

文献信息

• Microwave-assisted three component one-pot synthesis of pyrimido-oxazepines
  作者：Colleen Hudson、V. Srinivasa Murthy、Kimberly G. Estep、Gary Gustafson

  DOI：10.1016/j.tetlet.2006.12.058

  日期：2007.2

  A synthetic approach toward pyrimido-oxazepine analogs was developed through the use of microwave heating. Certain analogs can be made in one step, which make this a valuable tool in the investigation of this therapeutically relevant scaffold. (c) 2007 Elsevier Ltd. All rights reserved.