2-(4-methoxyphenyl)-5-(1H-pyrrol-1-yl)oxazole-4-carbonitrile | 1365531-53-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(4-methoxyphenyl)-5-(1H-pyrrol-1-yl)oxazole-4-carbonitrile
• 英文别名: 2-(4-Methoxyphenyl)-5-pyrrol-1-yl-1,3-oxazole-4-carbonitrile
• CAS: 1365531-53-8
• 化学式: C₁₅H₁₁N₃O₂
• 分子量: 265.271
• InChiKey: NBKNMPQVAACESC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  64
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(4-methoxyphenyl)-5-(1H-pyrrol-1-yl)oxazole-4-carbonitrile 在 氢气 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 70.0 ℃ 、5.0 MPa 条件下， 生成 (2-(4-methoxyphenyl)-5-(1H-pyrrol-1-yl)oxazol-4-yl)methanamine
  参考文献：
  名称：

  Microwave-mediated synthesis and manipulation of a 2-substituted-5-aminooxazole-4-carbonitrile library

  摘要：

  A 2-substituted-5-aminooxazole-4-carbonitrile library has been synthesised and modified via microwave-mediated and flow chemistries. One synthesised compound, 5-(1H-pyrrol-1-yl)-4-(1H-tetrazol-5-yl)-2-(thien-2-yl)oxazole, contains three distinct heterocycles attached to the central oxazole core, highlighting the structural diversity of this approach. Three oxazoles had micromolar k(i) values against cannabinoid (CB1/CB2) receptors. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.01.081
• 作为产物：
  描述：

  2,5-二甲氧基四氢呋喃 、 5-amino-2-(4-methoxyphenyl)[1,3]oxazole-4-carbonitrile 在 溶剂黄146 作用下， 反应 0.25h， 以98%的产率得到2-(4-methoxyphenyl)-5-(1H-pyrrol-1-yl)oxazole-4-carbonitrile
  参考文献：
  名称：

  Microwave-mediated synthesis and manipulation of a 2-substituted-5-aminooxazole-4-carbonitrile library

  摘要：

  A 2-substituted-5-aminooxazole-4-carbonitrile library has been synthesised and modified via microwave-mediated and flow chemistries. One synthesised compound, 5-(1H-pyrrol-1-yl)-4-(1H-tetrazol-5-yl)-2-(thien-2-yl)oxazole, contains three distinct heterocycles attached to the central oxazole core, highlighting the structural diversity of this approach. Three oxazoles had micromolar k(i) values against cannabinoid (CB1/CB2) receptors. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.01.081