[5-(4-ethoxy-3-methyl-phenyl)-[1,3,4]oxadiazol-2-yl]-methanol | 864178-93-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: [5-(4-ethoxy-3-methyl-phenyl)-[1,3,4]oxadiazol-2-yl]-methanol
• 英文别名: [5-(4-Ethoxy-3-methylphenyl)-1,3,4-oxadiazol-2-yl]methanol；[5-(4-ethoxy-3-methylphenyl)-1,3,4-oxadiazol-2-yl]methanol
• CAS: 864178-93-8
• 化学式: C₁₂H₁₄N₂O₃
• 分子量: 234.255
• InChiKey: WTUAFSGJNFVRFX-UHFFFAOYSA-N

物化性质

• 沸点：
  401.1±55.0 °C(Predicted)
• 密度：
  1.203±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  68.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-氨基-2-甲氧基吡啶 、 [5-(4-ethoxy-3-methyl-phenyl)-[1,3,4]oxadiazol-2-yl]-methanol 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 以69%的产率得到[5-(4-ethoxy-3-methyl-phenyl)-4-(6-methoxy-pyridin-3-yl)-4H-[1,2,4]triazol-3-yl]-methanol
  参考文献：
  名称：

  Triazole oxytocin antagonists: Identification of aryl ether replacements for a biaryl substituent

  摘要：

  Several potent aryl ether/triazole oxytocin antagonists are described. The lead compound in this series had significantly improved aqueous solubility over related systems containing a biaryl substituent. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.066
• 作为产物：
  描述：

  (5-(4-ethoxy-3-methylphenyl)-1,3,4-oxadiazol-2-yl)methyl acetate 在 甲醇 、 sodium carbonate 作用下， 以 水 为溶剂， 以97%的产率得到[5-(4-ethoxy-3-methyl-phenyl)-[1,3,4]oxadiazol-2-yl]-methanol
  参考文献：
  名称：

  Triazole oxytocin antagonists: Identification of aryl ether replacements for a biaryl substituent

  摘要：

  Several potent aryl ether/triazole oxytocin antagonists are described. The lead compound in this series had significantly improved aqueous solubility over related systems containing a biaryl substituent. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.066

文献信息

• Triazole oxytocin antagonists: Identification of aryl ether replacements for a biaryl substituent
  作者：Alan Brown、Lindsay Brown、T. Bruce Brown、Andrew Calabrese、Dave Ellis、Nicholas Puhalo、Chris R. Smith、Olga Wallace、Lesa Watson

  DOI：10.1016/j.bmcl.2008.08.066

  日期：2008.10

  Several potent aryl ether/triazole oxytocin antagonists are described. The lead compound in this series had significantly improved aqueous solubility over related systems containing a biaryl substituent. (C) 2008 Elsevier Ltd. All rights reserved.