| 1228444-18-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1228444-18-5
• 化学式: C₂₁H₂₀BrNO
• 分子量: 382.3
• InChiKey: YWYLBNSPEJWWLR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.05
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  20.31
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  在 palladium diacetate 、 caesium carbonate 、 tricyclohexylphosphine tetrafluoroborate 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 生成 5-butylbenzo[k]phenanthridin-6(5H)-one 、 5-butylbenzo[j]phenanthridin-6(5H)-one
  参考文献：
  名称：

  Structural development studies of anti-hepatitis C virus agents with a phenanthridinone skeleton

  摘要：

  A phenanthridinone skeleton was derived from our previous researches on thalidomide and retinoids as a multi-template for generation of anti-viral lead compounds. Structural development studies focusing on anti-hepatitis C virus activity afforded 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6(5H)-one (10) and 5-butylbenzo[b] phenanthridin-6(5H)-one(39), which showed EC50 values of approximately 3.7 and 3.2 mu M, respectively. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.02.057
• 作为产物：
  描述：

  N-(2-bromophenyl)-2-naphthamide 、 1-碘丁烷 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Structural development studies of anti-hepatitis C virus agents with a phenanthridinone skeleton

  摘要：

  A phenanthridinone skeleton was derived from our previous researches on thalidomide and retinoids as a multi-template for generation of anti-viral lead compounds. Structural development studies focusing on anti-hepatitis C virus activity afforded 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6(5H)-one (10) and 5-butylbenzo[b] phenanthridin-6(5H)-one(39), which showed EC50 values of approximately 3.7 and 3.2 mu M, respectively. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.02.057