methyl 6,6-dimethyl-1-[4-(methoxy)phenyl]-4-oxo-2-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylate | 1139690-38-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: methyl 6,6-dimethyl-1-[4-(methoxy)phenyl]-4-oxo-2-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylate
• 英文别名: Methyl 6,6-dimethyl-1-[4-(methoxy)-phenyl]-4-oxo-2-propyl-4,5,6,7-tetrahydro-1h-benzimidazole-5-carboxylate；methyl 1-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-2-propyl-5,7-dihydrobenzimidazole-5-carboxylate
• CAS: 1139690-38-2
• 化学式: C₂₁H₂₆N₂O₄
• 分子量: 370.448
• InChiKey: OFDHOOYQVGYOFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  70.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-propyl-4,5,6,7-tetrahydro-5-methoxycarbonyl-6,6-dimethyl-1,3-benzooxazol-4-one 、 甲氧苯胺 在 三氟乙酸 作用下， 以 甲苯 为溶剂， 以54%的产率得到methyl 6,6-dimethyl-1-[4-(methoxy)phenyl]-4-oxo-2-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylate
  参考文献：
  名称：

  Synthesis of benzimidazolone derivatives based on 2-acylcyclohexane-1,3-diones alkoximes

  摘要：

  2-(1-Alkoxyiminoalkyl)cyclohexane-1,3-diones undergo at heating Beckmann rearrangement to give 6,7-dihydro-1,3-benzoxazol-4(5H)-one derivatives that under treatment with amines in acid medium are converted into 1,5,6,7-tetrahydro-4H-benzimidazol-4-ones. In reaction of 6,7-dihydro-1,3-benzoxazol-4(5H)- ones with O-ethylhydroxylamine 4-ethoxyimino derivatives were obtained that treated with hydrochloric acid formed the corresponding N-ethoxybenzimidazolones.

  DOI：

  10.1134/s1070428008070130