(Z)-4-(tert-butyl)-N-(N'-(naphthalen-1-yl)-N-((tetrahydro-2H-pyran-2-yl)oxy)carbamimidoyl)benzamide | 1342198-98-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (Z)-4-(tert-butyl)-N-(N'-(naphthalen-1-yl)-N-((tetrahydro-2H-pyran-2-yl)oxy)carbamimidoyl)benzamide
• 英文别名: 4-tert-butyl-N-[N'-naphthalen-1-yl-N-(oxan-2-yloxy)carbamimidoyl]benzamide
• CAS: 1342198-98-4
• 化学式: C₂₇H₃₁N₃O₃
• 分子量: 445.561
• InChiKey: XWKXXNGJAHHPJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  72
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (Z)-4-(tert-butyl)-N-(N'-(naphthalen-1-yl)-N-((tetrahydro-2H-pyran-2-yl)oxy)carbamimidoyl)benzamide 在 苯甲醚 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以47%的产率得到5-(4-(tert-butyl)phenyl)-N-(naphthalen-1-yl)-1,2,4-oxadiazol-3-amine
  参考文献：
  名称：

  Cyclization of protected N-acylhydroxyguanidine to 3-amino-1,2,4-oxadiazole

  摘要：

  The acid mediated cyclization of a protected N-acylhydroxyguanidine into the corresponding 3-amino1,2,4-oxadiazole and confirmation of its structure by single crystal X-ray crystallography is reported herein. The yield of the cyclization is comparable to literature reports utilizing alternative procedures. Importantly, these new conditions provide complementary chemoselectivity to current synthetic procedures which may be useful for the synthesis of 3-amino-1,2,4-oxadiazoles in general. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.08.074
• 作为产物：
  描述：

  对叔丁基苯甲酰氯 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 20.0h， 生成 (Z)-4-(tert-butyl)-N-(N'-(naphthalen-1-yl)-N-((tetrahydro-2H-pyran-2-yl)oxy)carbamimidoyl)benzamide
  参考文献：
  名称：

  Cyclization of protected N-acylhydroxyguanidine to 3-amino-1,2,4-oxadiazole

  摘要：

  The acid mediated cyclization of a protected N-acylhydroxyguanidine into the corresponding 3-amino1,2,4-oxadiazole and confirmation of its structure by single crystal X-ray crystallography is reported herein. The yield of the cyclization is comparable to literature reports utilizing alternative procedures. Importantly, these new conditions provide complementary chemoselectivity to current synthetic procedures which may be useful for the synthesis of 3-amino-1,2,4-oxadiazoles in general. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.08.074