N-(3,5-Bis-trifluoromethyl-benzyl)-2-chloro-4-methoxy-N-methyl-nicotinamide | 849619-18-7

• 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: N-(3,5-Bis-trifluoromethyl-benzyl)-2-chloro-4-methoxy-N-methyl-nicotinamide
• CAS: 849619-18-7
• 化学式: C₁₇H₁₃ClF₆N₂O₂
• 分子量: 426.746
• InChiKey: WHXXKHSACZBTDX-UHFFFAOYSA-N

物化性质

• 沸点：
  458.2±45.0 °C(Predicted)
• 密度：
  1.414±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.05
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  42.43
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  N-(3,5-Bis-trifluoromethyl-benzyl)-2-chloro-4-methoxy-N-methyl-nicotinamide 在 四(三苯基膦)钯 、 sodium carbonate 、 间氯过氧苯甲酸 、 三氯氧磷 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 甲苯 为溶剂， 反应 29.0h， 生成 N-(3,5-Bis-trifluoromethyl-benzyl)-4-methoxy-N-methyl-6-morpholin-4-yl-2-phenyl-nicotinamide
  参考文献：
  名称：

  Design and synthesis of novel 9-substituted-7-aryl-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]- and [2,3-b]-1,5-oxazocin-6-ones as NK1 antagonists

  摘要：

  Novel 9-substituted-7-aryl-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]- and [2,3-b]-1,5-oxazocin-6-ones were designed and prepared as part of a search for NK1 antagonists. Structure-activity relationship studies indicated that the conformational restriction resulting from the incorporation of an oxazocine ring and the presence of a terminal heteroatom on the cyclic amino group at the C-9 position play important roles in NK1, receptor recognition. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.091
• 作为产物：
  描述：

  2-Chloro-4-iodopyridine-3-carbonyl chloride 在 三乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 N-(3,5-Bis-trifluoromethyl-benzyl)-2-chloro-4-methoxy-N-methyl-nicotinamide
  参考文献：
  名称：

  Design and synthesis of novel 9-substituted-7-aryl-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]- and [2,3-b]-1,5-oxazocin-6-ones as NK1 antagonists

  摘要：

  Novel 9-substituted-7-aryl-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]- and [2,3-b]-1,5-oxazocin-6-ones were designed and prepared as part of a search for NK1 antagonists. Structure-activity relationship studies indicated that the conformational restriction resulting from the incorporation of an oxazocine ring and the presence of a terminal heteroatom on the cyclic amino group at the C-9 position play important roles in NK1, receptor recognition. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.091