3-Dimethylamino-propionic acid 4-chloro-2-[2-oxo-5-(4-trifluoromethyl-phenyl)-[1,3,4]oxadiazol-3-ylmethyl]-phenoxymethyl ester | 573650-50-7

• 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: 3-Dimethylamino-propionic acid 4-chloro-2-[2-oxo-5-(4-trifluoromethyl-phenyl)-[1,3,4]oxadiazol-3-ylmethyl]-phenoxymethyl ester
• CAS: 573650-50-7
• 化学式: C₂₂H₂₁ClF₃N₃O₅
• 分子量: 499.874
• InChiKey: VGMJSTGLDBJFJQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.06
• 重原子数：
  34.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  86.8
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  甲磺酸甲酯 、 3-Dimethylamino-propionic acid 4-chloro-2-[2-oxo-5-(4-trifluoromethyl-phenyl)-[1,3,4]oxadiazol-3-ylmethyl]-phenoxymethyl ester 以 乙酸乙酯 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of water-Soluble prodrugs of BMS-191011: A maxi-K channel opener targeted for post-stroke neuroprotection

  摘要：

  A variety of water-soluble prodrugs of BMS-191011 was synthesized and evaluated for solution state stability and rate of conversion to BMS-191011 in rat and human plasma. The deoxycarnitine ester prodrug (11c) was selected for clinical evaluation based on its superior chemical stability, crystallinity and cleavage to BMS-191011 in human plasma. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00296-8
• 作为产物：
  描述：

  3-(5-氯-2-羟基苄基)-5-(4-(三氟甲基)苯基)-1,3,4-噁二唑-2(3h)-酮 在 六甲基磷酰三胺 、 磺酰氯 、 sodium hydride 、 caesium carbonate 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 生成 3-Dimethylamino-propionic acid 4-chloro-2-[2-oxo-5-(4-trifluoromethyl-phenyl)-[1,3,4]oxadiazol-3-ylmethyl]-phenoxymethyl ester
  参考文献：
  名称：

  Synthesis of water-Soluble prodrugs of BMS-191011: A maxi-K channel opener targeted for post-stroke neuroprotection

  摘要：

  A variety of water-soluble prodrugs of BMS-191011 was synthesized and evaluated for solution state stability and rate of conversion to BMS-191011 in rat and human plasma. The deoxycarnitine ester prodrug (11c) was selected for clinical evaluation based on its superior chemical stability, crystallinity and cleavage to BMS-191011 in human plasma. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00296-8