tert-butyl (E)-3-(5-((Z)-4-methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidene-methyl)thiophen-2-yl)acrylate | 1022991-44-1

• 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: tert-butyl (E)-3-(5-((Z)-4-methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidene-methyl)thiophen-2-yl)acrylate
• 英文别名: tert-butyl (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]prop-2-enoate
• CAS: 1022991-44-1
• 化学式: C₂₁H₂₁NO₄S
• 分子量: 383.468
• InChiKey: AHCTWYCJQUOISN-FEYWXZCKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  84.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl (E)-3-(5-((Z)-4-methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidene-methyl)thiophen-2-yl)acrylate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 (E)-3-(5-((Z)-4-methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidene-methyl) thiophen-2-yl)acrylic acid
  参考文献：
  名称：

  Synthesis of novel 1,4-benzoxazin-3-one derivatives as inhibitors against tyrosine kinases

  摘要：

  We designed and synthesized a novel 1,4-benzoxazin-3-one derivative 4 which would have inhibitory activities against tyrosine kinases. They could be synthesized easily from various carboxylic acids 10 and commercially available amines using TFP resin without purification. In this article, we will report the design and synthesis of a novel 1,4-benzoxazin-3-one chemical library 4 and the inhibitory activities against KDR and ABL which are closely related to chronic diseases such as cancer. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.11.060
• 作为产物：
  描述：

  tert-butyl (E)-3-(5-((Z)-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidenemethyl) thiophen-2-yl)acrylate 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以59%的产率得到tert-butyl (E)-3-(5-((Z)-4-methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidene-methyl)thiophen-2-yl)acrylate
  参考文献：
  名称：

  Synthesis of novel 1,4-benzoxazin-3-one derivatives as inhibitors against tyrosine kinases

  摘要：

  We designed and synthesized a novel 1,4-benzoxazin-3-one derivative 4 which would have inhibitory activities against tyrosine kinases. They could be synthesized easily from various carboxylic acids 10 and commercially available amines using TFP resin without purification. In this article, we will report the design and synthesis of a novel 1,4-benzoxazin-3-one chemical library 4 and the inhibitory activities against KDR and ABL which are closely related to chronic diseases such as cancer. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.11.060