4-(3-chloro-5-trifluoromethyl-pyridin-2-yl)-[1,4]diazepane-1-carboxylic acid (5-tert-butyl-isoxazol-3-yl)-amide | 1148032-64-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-(3-chloro-5-trifluoromethyl-pyridin-2-yl)-[1,4]diazepane-1-carboxylic acid (5-tert-butyl-isoxazol-3-yl)-amide
• 英文别名: N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-1-carboxamide
• CAS: 1148032-64-7
• 化学式: C₁₉H₂₃ClF₃N₅O₂
• 分子量: 445.872
• InChiKey: PJGWQIVSEWHFPX-UHFFFAOYSA-N

物化性质

• 沸点：
  585.4±50.0 °C(predicted)
• 密度：
  1.349±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  30
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  74.5
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  1-[3-氯-5-(三氟甲基)吡啶]-1,4-二氮杂庚烷 、 5-叔丁基-3-异氰酰基异噁唑 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 4-(3-chloro-5-trifluoromethyl-pyridin-2-yl)-[1,4]diazepane-1-carboxylic acid (5-tert-butyl-isoxazol-3-yl)-amide
  参考文献：
  名称：

  Aryl 1,4-diazepane compounds as potent and selective CB2 agonists: Optimization of drug-like properties and target independent parameters

  摘要：

  A high throughput screening campaign identified aryl 1,4-diazepane compounds as potent and selective cannabinoid receptor 2 agonists as compared to cannabinoid receptor 1. This class of compounds suffered from poor drug-like parameters as well as low microsomal stability and poor solubility. Structure-activity relationships are described with a focus on improving the drug-like parameters resulting in compounds with improved solubility and permeability. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.068