7-(4-methoxybenzoyl)-6,10-dioxo-9-(2-oxo-2H-1,4-benzoxazin-3-yl)-6,10-dihydrobenzo[b]pyrido[1,2-d][1,4]oxazin-8-yl 4-methoxybenzoate | 1408243-62-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 7-(4-methoxybenzoyl)-6,10-dioxo-9-(2-oxo-2H-1,4-benzoxazin-3-yl)-6,10-dihydrobenzo[b]pyrido[1,2-d][1,4]oxazin-8-yl 4-methoxybenzoate
• 英文别名: 7-(4-Methoxybenzoyl)-6,10-dioxo-9-(2-oxo-2h-1,4-benzoxazin-3-yl)-6,10-dihydrobenzo[b]pyrido-[1,2-d][1,4]oxazin-8-yl 4-methoxybenzoate；[7-(4-methoxybenzoyl)-6,10-dioxo-9-(2-oxo-1,4-benzoxazin-3-yl)pyrido[2,1-c][1,4]benzoxazin-8-yl] 4-methoxybenzoate
• CAS: 1408243-62-8
• 化学式: C₃₆H₂₂N₂O₁₀
• 分子量: 642.578
• InChiKey: VKEZUHVSRYXEKC-UHFFFAOYSA-N

物化性质

• 熔点：
  267-268 °C (decomp)
• 沸点：
  716.4±70.0 °C(predicted)
• 密度：
  1.44±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  48
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  147
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  3-(4-Methoxy-benzoyl)-benzo[b]pyrrolo[1,2-d][1,4]oxazine-1,2,4-trione 反应 0.58h， 以96%的产率得到7-(4-methoxybenzoyl)-6,10-dioxo-9-(2-oxo-2H-1,4-benzoxazin-3-yl)-6,10-dihydrobenzo[b]pyrido[1,2-d][1,4]oxazin-8-yl 4-methoxybenzoate
  参考文献：
  名称：

  Five-membered 2,3-dioxo heterocycles: LXXXVIII. Reaction of 3-aroylpyrrolo[1,2-d][1,4]benzoxazine-1,2,4(4H)-triones with N,N′-dicyclohexylcarbodiimide under thermolysis conditions

  摘要：

  Thermolysis of 3-aroylpyrrolo[1,2-d][1,4]benzoxazine-1,2,4(4H)-triones generates aroyl(2-oxo-1,4-benzoxazin-3-yl)ketenes which react as dienes at the aroylketene fragment in [4 + 2]-cycloaddition at the C=N bond of N,N'-dicyclohexylcarbodiimide with formation of 3-[6-aryl-4-oxo-3-cyclohexyl-2-cyclohexylimino-3,4-dihydro-2H-1,3-oxazin-5-yl]-2H-1,4-benzoxazin-2-ones. Thermolysis of the latter is accompanied by elimination of N,N'-dicyclohexylcarbodiimide, and aroyl(2-oxo-1,4-benzoxazin-3-yl)ketenes thus generated undergo cyclodimerization to produce 7-aroyl-6,10-dioxo-9-(2-oxo-2H-1,4-benzoxazin-3-yl)-6,10-dihydrobenzo[b]pyrido[1,2-d][1,4]oxazin-8-yl benzoates.

  DOI：

  10.1134/s1070428012090151