5-bromo-3-morpholino-1H-isochromen-1-one | 1260388-34-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并吡喃类
• 英文名称: 5-bromo-3-morpholino-1H-isochromen-1-one
• CAS: 1260388-34-8
• 化学式: C₁₃H₁₂BrNO₃
• 分子量: 310.147
• InChiKey: IPRVSJWXJIFPAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.39
• 重原子数：
  18.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  42.68
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-二苯并呋喃硼酸 、 5-bromo-3-morpholino-1H-isochromen-1-one 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 生成 5-(dibenzo[b,d]furan-4-yl)-3-morpholino-1H-isochromen-1-one
  参考文献：
  名称：

  Mapping the ATP-binding domain of DNA-dependent protein kinase (DNA-PK) with coumarin- and isocoumarin-derived inhibitors

  摘要：

  Replacement of the core heterocycle of a defined series of chromen-4-one DNA-PK inhibitors by the isomeric chromen-2-one (coumarin) and isochromen-1-one (isocoumarin) scaffolds was investigated. Structure-activity relationships for DNA-PK inhibition were broadly consistent, albeit with a reduction of potency compared with the parent chromenone. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.102
• 作为产物：
  描述：

  在 氯甲酸乙酯 、 三乙胺 作用下， 以 甲苯 为溶剂， 生成 5-bromo-3-morpholino-1H-isochromen-1-one
  参考文献：
  名称：

  Mapping the ATP-binding domain of DNA-dependent protein kinase (DNA-PK) with coumarin- and isocoumarin-derived inhibitors

  摘要：

  Replacement of the core heterocycle of a defined series of chromen-4-one DNA-PK inhibitors by the isomeric chromen-2-one (coumarin) and isochromen-1-one (isocoumarin) scaffolds was investigated. Structure-activity relationships for DNA-PK inhibition were broadly consistent, albeit with a reduction of potency compared with the parent chromenone. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.102