3a-(4-methylphenyl)-3,3a-dihydrobenzo[d]pyrrolo[2,1-b]oxazol-1(2H)-one | 924863-04-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 3a-(4-methylphenyl)-3,3a-dihydrobenzo[d]pyrrolo[2,1-b]oxazol-1(2H)-one
• 英文别名: 3a-(4-Methylphenyl)-3,3a-dihydrobenzo[d]-pyrrolo[2,1-b]oxazol-1(2h)-one；3a-(4-methylphenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one
• CAS: 924863-04-7
• 化学式: C₁₇H₁₅NO₂
• 分子量: 265.312
• InChiKey: WLYIDTWBIOAWTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-(4-甲基苯甲酰)丙酸 、 2-氨基苯酚 以 苯 为溶剂， 以78%的产率得到3a-(4-methylphenyl)-3,3a-dihydrobenzo[d]pyrrolo[2,1-b]oxazol-1(2H)-one
  参考文献：
  名称：

  Reaction of 4-oxocarboxylic acids and 5-substituted 3H-furan-2-ones with 1,2-binucleophiles of aromatic and alicyclic series

  摘要：

  Based on reactions of 5-substituted 3H-furan-2-ones or 4-oxocarboxylic acids with 1,2-binucleophiles of aromatic and aliphatic series methods were developed for the synthesis of tricyclic structures containing a pyrrolidine fragment fused with imidazolidine or oxazolidine ring. The pathways of the reactions are considered. It was demonstrated that the nature of the substrate did not affect the reaction direction, but changed the scheme of the interaction. The structures of compounds obtained for the first time were proved using IR and (1)H NMR spectra.

  DOI：

  10.1134/s1070428010090198