6-(4-ethoxybenzoyl)-5,13-dihydro-11H-isoquinolino[3,2-b]quinazolin-11-one | 1144108-75-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 6-(4-ethoxybenzoyl)-5,13-dihydro-11H-isoquinolino[3,2-b]quinazolin-11-one
• CAS: 1144108-75-7
• 化学式: C₂₅H₂₀N₂O₃
• 分子量: 396.445
• InChiKey: FIQFXAGACQYUAE-UHFFFAOYSA-N

物化性质

• 熔点：
  170-172 °C(Solvent: Dimethylformamide)
• 沸点：
  614.5±55.0 °C(predicted)
• 密度：
  1.35±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.74
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  60.33
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  6-(4-ethoxybenzoyl)-5,13-dihydro-11H-isoquinolino[3,2-b]quinazolin-11-one 、 碘乙烷 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 以75.5%的产率得到6-(4-ethoxybenzoyl)-5-ethyl-5,13-dihydro-11H-isoquino[3,2-b]quinazolin-11-one
  参考文献：
  名称：

  Condensed isoquinolines 30. Acylation and alkylation of 5,13-dihydro-11H-isoquino-[3,2-b]quinazolin-11-one

  摘要：

  It was shown that 6-acyl-5,13-dihydro-11H-isoquino[3,2-b]quinazolin-11-ones are formed when 5,13-dihydro- 11H-isoquino[3,2-b]quinazolin-11-one is heated with the chlorides and anhydrides of carboxylic acids in the presence of bases (pyridine, NaOAc) while 5-acyl-5,13-dihydro-11H-isoquino[ 3,2-b]quinazolin-11-ones are formed in the presence of NaH. In the presence of NaH 6-acyl-5,13- dihydro-11H-isoquino[3,2-b]quinazolin-11-ones form the products from acylation and alkylation at position 5. The action of heat on 5,13-dihydro-11H-isoquino[3,2-b]quinazolin-11-one in oxalyl chloride leads to 7H,8H-2a, 7a-diazacyclopenta[fg]naphthacene-1,2,8-trione.

  DOI：

  10.1007/s10593-008-0078-5
• 作为产物：
  描述：

  4-乙氧基苯甲酰氯 、 5,13-dihydro-11H-isoquino[3,2-b]quinazolin-11-one 在 吡啶 作用下， 以82%的产率得到6-(4-ethoxybenzoyl)-5,13-dihydro-11H-isoquinolino[3,2-b]quinazolin-11-one
  参考文献：
  名称：

  Condensed isoquinolines 30. Acylation and alkylation of 5,13-dihydro-11H-isoquino-[3,2-b]quinazolin-11-one

  摘要：

  It was shown that 6-acyl-5,13-dihydro-11H-isoquino[3,2-b]quinazolin-11-ones are formed when 5,13-dihydro- 11H-isoquino[3,2-b]quinazolin-11-one is heated with the chlorides and anhydrides of carboxylic acids in the presence of bases (pyridine, NaOAc) while 5-acyl-5,13-dihydro-11H-isoquino[ 3,2-b]quinazolin-11-ones are formed in the presence of NaH. In the presence of NaH 6-acyl-5,13- dihydro-11H-isoquino[3,2-b]quinazolin-11-ones form the products from acylation and alkylation at position 5. The action of heat on 5,13-dihydro-11H-isoquino[3,2-b]quinazolin-11-one in oxalyl chloride leads to 7H,8H-2a, 7a-diazacyclopenta[fg]naphthacene-1,2,8-trione.

  DOI：

  10.1007/s10593-008-0078-5