4-[2-chloro-4-(5-propyl-1,2-oxazol-3-yl)phenoxy]-3-methoxybenzonitrile | 1438425-44-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-[2-chloro-4-(5-propyl-1,2-oxazol-3-yl)phenoxy]-3-methoxybenzonitrile
• 英文别名: 4-[2-Chloro-4-(5-propyl-1,2-oxazol-3-yl)phenoxy]-3-methoxybenzonitrile
• CAS: 1438425-44-5
• 化学式: C₂₀H₁₇ClN₂O₃
• 分子量: 368.82
• InChiKey: MLNYCRKMGJVTFQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-[2-chloro-4-(5-propyl-1,2-oxazol-3-yl)phenoxy]-3-methoxybenzonitrile 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以35%的产率得到4-[2-chloro-4-(5-propyl-1,2-oxazol-3-yl)phenoxy]-3-hydroxybenzonitrile
  参考文献：
  名称：

  Development of a triclosan scaffold which allows for adaptations on both the A- and B-ring for transport peptides

  摘要：

  The enoyl acyl-carrier protein reductase (ENR) enzyme is harbored within the apicoplast of apicomplexan parasites providing a significant challenge for drug delivery, which may be overcome through the addition of transductive peptides, which facilitates crossing the apicoplast membranes. The binding site of tri-closan, a potent ENR inhibitor, is occluded from the solvent making the attachment of these linkers challenging. Herein, we have produced 3 new triclosan analogs with bulky A- and B-ring motifs, which protrude into the solvent allowing for the future attachment of molecular transporters for delivery. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.035
• 作为产物：
  描述：

  3-氯-4-氟苯甲醛 在 N-氯代丁二酰亚胺 、 copper(ll) sulfate pentahydrate 、 盐酸羟胺 、 potassium hydrogencarbonate 、 caesium carbonate 、 sodium ascorbate 、 sodium hydroxide 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 、 叔丁醇 为溶剂， 反应 20.0h， 生成 4-[2-chloro-4-(5-propyl-1,2-oxazol-3-yl)phenoxy]-3-methoxybenzonitrile
  参考文献：
  名称：

  Development of a triclosan scaffold which allows for adaptations on both the A- and B-ring for transport peptides

  摘要：

  The enoyl acyl-carrier protein reductase (ENR) enzyme is harbored within the apicoplast of apicomplexan parasites providing a significant challenge for drug delivery, which may be overcome through the addition of transductive peptides, which facilitates crossing the apicoplast membranes. The binding site of tri-closan, a potent ENR inhibitor, is occluded from the solvent making the attachment of these linkers challenging. Herein, we have produced 3 new triclosan analogs with bulky A- and B-ring motifs, which protrude into the solvent allowing for the future attachment of molecular transporters for delivery. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.035