4-(2-bromo-4,5-dimethoxyphenethyl)-7-(tetrahydro-2H-pyran-2-yl)-2H-pyridazino[4,5-b][1,4]oxazine-3,8(4H,7H)-dione | 911842-52-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-(2-bromo-4,5-dimethoxyphenethyl)-7-(tetrahydro-2H-pyran-2-yl)-2H-pyridazino[4,5-b][1,4]oxazine-3,8(4H,7H)-dione
• CAS: 911842-52-9
• 化学式: C₂₁H₂₄BrN₃O₆
• 分子量: 494.342
• InChiKey: PCDNTKRMETWEAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.69
• 重原子数：
  31.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  92.12
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  4-(2-bromo-4,5-dimethoxyphenethyl)-7-(tetrahydro-2H-pyran-2-yl)-2H-pyridazino[4,5-b][1,4]oxazine-3,8(4H,7H)-dione 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以89.6%的产率得到4-(2-bromo-4,5-dimethoxyphenethyl)-3,4-dihydro-7-(tetrahydro-2H-pyran-2-yl)-3-hydroxy-2H-pyridazino[4,5-b][1,4]oxazin-8(7H)-one
  参考文献：
  名称：

  Novel formation of 1,3-oxazepine heterocycles via palladium-catalyzed intramolecular coupling reaction

  摘要：

  The oxazepine ring systems containing pyridazinone moiety were constructed via palladium-catalyzed intramolecular coupling reaction. The best conditions for this reaction were Pd(OAc)(2) as a palladium source, 1,1'-bis(diphenylphosphino)-ferrocene (DPPF) as the ligand, and K2CO3 as base at 80 degrees C in toluene. The products have potential applications as biological and medicinal relevant compounds. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.07.009
• 作为产物：
  描述：

  4,5-二氯-2-(四氢-吡喃-2-基)-2H-吡嗪-3-酮 在 氢氧化钾 、 N-溴代丁二酰亚胺(NBS) 、 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 114.0h， 生成 4-(2-bromo-4,5-dimethoxyphenethyl)-7-(tetrahydro-2H-pyran-2-yl)-2H-pyridazino[4,5-b][1,4]oxazine-3,8(4H,7H)-dione
  参考文献：
  名称：

  Novel formation of 1,3-oxazepine heterocycles via palladium-catalyzed intramolecular coupling reaction

  摘要：

  The oxazepine ring systems containing pyridazinone moiety were constructed via palladium-catalyzed intramolecular coupling reaction. The best conditions for this reaction were Pd(OAc)(2) as a palladium source, 1,1'-bis(diphenylphosphino)-ferrocene (DPPF) as the ligand, and K2CO3 as base at 80 degrees C in toluene. The products have potential applications as biological and medicinal relevant compounds. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.07.009