[3-(3-Butyrylamino-propyl)-2-hydroxy-phenyl]-carbamic acid tert-butyl ester | 741689-14-5

• 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: [3-(3-Butyrylamino-propyl)-2-hydroxy-phenyl]-carbamic acid tert-butyl ester
• CAS: 741689-14-5
• 化学式: C₁₈H₂₈N₂O₄
• 分子量: 336.431
• InChiKey: BEQMTIMNCIGPNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.59
• 重原子数：
  24.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  87.66
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  [3-(3-Butyrylamino-propyl)-2-hydroxy-phenyl]-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 生成 N-[3-(3-Amino-2-hydroxy-phenyl)-propyl]-butyramide
  参考文献：
  名称：

  Synthesis and structure–activity relationship of novel benzoxazole derivatives as melatonin receptor agonists

  摘要：

  A series of benzoxazole derivatives was synthesized and evaluated as melatoninergic ligands. The binding affinity of these compounds for human MT1 and MT2 receptors was determined using 2-[I-125]-iodomelatonin as the radioligand. From this series of benzoxazole derivatives, compounds 14 and 17 were identified as melatonin receptor agonists. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.082
• 作为产物：
  描述：

  (E)-3-(2-hydroxy-3-nitrophenyl)prop-2-enenitrile 在 palladium on activated charcoal 、 镍 氢气 作用下， 以 四氢呋喃 为溶剂， 生成 [3-(3-Butyrylamino-propyl)-2-hydroxy-phenyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis and structure–activity relationship of novel benzoxazole derivatives as melatonin receptor agonists

  摘要：

  A series of benzoxazole derivatives was synthesized and evaluated as melatoninergic ligands. The binding affinity of these compounds for human MT1 and MT2 receptors was determined using 2-[I-125]-iodomelatonin as the radioligand. From this series of benzoxazole derivatives, compounds 14 and 17 were identified as melatonin receptor agonists. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.082