3-methyl-2,5-diphenyl-4,5-dihydro-2H-pyrazolo[4,3-f][1,4]oxazepin-6-one | 64612-53-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methyl-2,5-diphenyl-4,5-dihydro-2H-pyrazolo[4,3-f][1,4]oxazepin-6-one
• 英文别名: 3-methyl-2,5-diphenyl-4H-pyrazolo[4,3-f][1,4]oxazepin-6-one
• CAS: 64612-53-9
• 化学式: C₁₉H₁₇N₃O₂
• 分子量: 319.363
• InChiKey: PUFBGOCMCBYXME-UHFFFAOYSA-N

物化性质

• 熔点：
  225-226 °C
• 沸点：
  581.0±50.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  47.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-methyl-2,5-diphenyl-4,5-dihydro-2H-pyrazolo[4,3-f][1,4]oxazepin-6-one 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 3-methyl-2,5-diphenyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-f][1,4]oxazepine
  参考文献：
  名称：

  Synthesis of pyrazolone derivatives. XXX. Synthesis of pyrazolo[3,4-b][1,4]oxazepines.

  摘要：

  A novel bicyclic ring, pyrazolo [3, 4-b] [1, 4] oxazepine was synthesized. The Mannich reaction of 3-hydroxy-5-methyl-1-phenyl pyrazole (I) with p-substituted aniline gave 3-hydroxy-5-methyl-1-phenyl-4-(p-substituted anilino) methyl pyrazoles (II, III, IV, V), which were reacted with chloroacetyl chloride to give 3-methyl-2-phenyl-5-(p-substituted)-phenyl-4, 5, 6, 7-tetrahydro-2H-pyrazolo [3, 4-b] [1, 4] oxazepin-6-ones (VI, VII, VIII, IX). The reduction of VI, VII, and VIII with lithium aluminum hydride gave 3-methyl-2-phenyl-5-(p-substituted) phenyl-4, 5, 6, 7-tetrahydro-2H-pyrazolo [3, 4-b] [1, 4] oxazepines (X, XI, XII) and ring-opened products (XIII, XIV, XV).

  DOI：

  10.1248/cpb.25.1443
• 作为产物：
  描述：

  4-anilinomethyl-5-methyl-1-phenyl-1,2-dihydro-pyrazol-3-one 、 氯乙酰氯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-methyl-2,5-diphenyl-4,5-dihydro-2H-pyrazolo[4,3-f][1,4]oxazepin-6-one
  参考文献：
  名称：

  Synthesis of pyrazolone derivatives. XXX. Synthesis of pyrazolo[3,4-b][1,4]oxazepines.

  摘要：

  A novel bicyclic ring, pyrazolo [3, 4-b] [1, 4] oxazepine was synthesized. The Mannich reaction of 3-hydroxy-5-methyl-1-phenyl pyrazole (I) with p-substituted aniline gave 3-hydroxy-5-methyl-1-phenyl-4-(p-substituted anilino) methyl pyrazoles (II, III, IV, V), which were reacted with chloroacetyl chloride to give 3-methyl-2-phenyl-5-(p-substituted)-phenyl-4, 5, 6, 7-tetrahydro-2H-pyrazolo [3, 4-b] [1, 4] oxazepin-6-ones (VI, VII, VIII, IX). The reduction of VI, VII, and VIII with lithium aluminum hydride gave 3-methyl-2-phenyl-5-(p-substituted) phenyl-4, 5, 6, 7-tetrahydro-2H-pyrazolo [3, 4-b] [1, 4] oxazepines (X, XI, XII) and ring-opened products (XIII, XIV, XV).

  DOI：

  10.1248/cpb.25.1443

文献信息

• ITO I.; UEDA T.; KATO F., CHEM. AND PHARM. BULL. <CPBT-AL>, 1977, 25, NO 6, 1443-1446
  作者：ITO I.、 UEDA T.、 KATO F.

  DOI：——

  日期：——