5-氯-3-(4-乙基苯基)-2-(4-甲基磺酰基苯基)吡喃-4-酮 | 708244-55-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 5-氯-3-(4-乙基苯基)-2-(4-甲基磺酰基苯基)吡喃-4-酮
• 英文名称: 5-Chloro-3-(4-ethyl-phenyl)-2-(4-methanesulfonyl-phenyl)-pyran-4-one
• 英文别名: 5-Chloro-3-(4-ethylphenyl)-2-[4-(methanesulfonyl)phenyl]-4H-pyran-4-one；5-chloro-3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)pyran-4-one
• CAS: 708244-55-7
• 化学式: C₂₀H₁₇ClO₄S
• 分子量: 388.872
• InChiKey: DMXZLOJGNRIVSI-UHFFFAOYSA-N

物化性质

• 沸点：
  608.5±55.0 °C(Predicted)
• 密度：
  1.38±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  68.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  对甲砜基苯甲醛 在 吡啶 、 N-氯代丁二酰亚胺 、 四(三苯基膦)钯 、 溴 、 sodium carbonate 、 zinc(II) chloride 作用下， 以 乙醇 、 氯仿 、 甲苯 、 苯 为溶剂， 反应 38.0h， 生成 5-氯-3-(4-乙基苯基)-2-(4-甲基磺酰基苯基)吡喃-4-酮
  参考文献：
  名称：

  2,3-Diarylpyran-4-ones: a new series of selective cyclooxygenase-2 inhibitors

  摘要：

  A new series of cyclo oxygen a se-2 (COX-2) inhibitors with -gamma-pyrone as central scaffold unit has been synthesized and their biological activities were evaluated against cyclooxygenase inhibitory activity. The changes of physical properties of the molecules were performed according to the medicinal chemistry principles and moderate oral anti-inflammatory activity was obtained with this series of inhibitors. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.028

文献信息

• 2,3-Diarylpyran-4-ones: a new series of selective cyclooxygenase-2 inhibitors
  作者：Yung Hyup Joo、Jin Kwan Kim、Seon-Hwa Kang、Min-Soo Noh、Jun-Yong Ha、Jin Kyu Choi、Kyung Min Lim、Shin Chung

  DOI：10.1016/j.bmcl.2004.02.028

  日期：2004.5

  A new series of cyclo oxygen a se-2 (COX-2) inhibitors with -gamma-pyrone as central scaffold unit has been synthesized and their biological activities were evaluated against cyclooxygenase inhibitory activity. The changes of physical properties of the molecules were performed according to the medicinal chemistry principles and moderate oral anti-inflammatory activity was obtained with this series of inhibitors. (C) 2004 Elsevier Ltd. All rights reserved.