(4-Methylsulfanyl-phenyl)-acetic acid 1-benzoyl-propyl ester | 562069-41-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (4-Methylsulfanyl-phenyl)-acetic acid 1-benzoyl-propyl ester
• 英文别名: (1-Oxo-1-phenylbutan-2-yl) 2-(4-methylsulfanylphenyl)acetate
• CAS: 562069-41-4
• 化学式: C₁₉H₂₀O₃S
• 分子量: 328.432
• InChiKey: AVBLFCARJPTKGA-UHFFFAOYSA-N

物化性质

• 沸点：
  470.3±30.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  68.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (4-Methylsulfanyl-phenyl)-acetic acid 1-benzoyl-propyl ester 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 乙腈 为溶剂， 反应 0.5h， 生成 5-Ethyl-3-(4-methylsulfanyl-phenyl)-4-phenyl-5H-furan-2-one
  参考文献：
  名称：

  Pal, Manojit; Veeramaneni, Venugopal Rao; Padakanti, Srinivas, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2003, vol. 42, # 3, p. 593 - 601

  摘要：

  DOI：
• 作为产物：
  描述：

  苯丁酮 在 氢氧化钾 、 氢溴酸 、 溴 作用下， 以 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 (4-Methylsulfanyl-phenyl)-acetic acid 1-benzoyl-propyl ester
  参考文献：
  名称：

  Conformationally restricted 3,4-diarylfuranones (2,3a,4,5-tetrahydronaphthofuranones) as selective cyclooxygenase-2 inhibitors

  摘要：

  A number of naphthofuranones were synthesized and tested for COX-1 and COX-2 inhibition. Few of them were identified as selective COX-2 inhibitors. Structure-activity relationship studies within the series are discussed. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00282-8

文献信息

• Conformationally restricted 3,4-diarylfuranones (2,3a,4,5-tetrahydronaphthofuranones) as selective cyclooxygenase-2 inhibitors
  作者：Manojit Pal、Venugopal Rao Veeramaneni、Murali Nagabelli、Srinivas Rao Kalleda、Parimal Misra、Seshagiri Rao Casturi、Koteswar Rao Yeleswarapu

  DOI：10.1016/s0960-894x(03)00282-8

  日期：2003.5

  A number of naphthofuranones were synthesized and tested for COX-1 and COX-2 inhibition. Few of them were identified as selective COX-2 inhibitors. Structure-activity relationship studies within the series are discussed. (C) 2003 Elsevier Science Ltd. All rights reserved.
• Pal, Manojit; Veeramaneni, Venugopal Rao; Padakanti, Srinivas, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2003, vol. 42, # 3, p. 593 - 601
  作者：Pal, Manojit、Veeramaneni, Venugopal Rao、Padakanti, Srinivas、Nagabelli, Murali、Vanguri, Akhila、Mamnoor, Premkumar、Casturi, Seshagiri Rao、Misra, Parimal、Mullangi, Ramesh、Yeleswarapu, Koteswar Rao

  DOI：——

  日期：——