3-Phenylpropanoic acid 2-methyl-1-(4-(methylthio)phenyl) propan-1-on-2-yl ester | 189955-81-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 3-Phenylpropanoic acid 2-methyl-1-(4-(methylthio)phenyl) propan-1-on-2-yl ester
• 英文别名: 3-Phenylpropanoic acid 2-methyl-1-(4-(methylthio)phenyl)propan-1-on-2-yl ester；[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 3-phenylpropanoate
• CAS: 189955-81-5
• 化学式: C₂₀H₂₂O₃S
• 分子量: 342.459
• InChiKey: POFOOMQJUASTNV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  24
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 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：

  3-Phenylpropanoic acid 2-methyl-1-(4-(methylthio)phenyl) propan-1-on-2-yl ester 在 sodium hydride 作用下， 生成 3-Benzyl-5,5-dimethyl-4-(4-(methylthio)phenyl)-5H-furan-2-one
  参考文献：
  名称：

  A new structural variation on the methanesulfonylphenyl class of selective cyclooxygenase-2 inhibitors

  摘要：

  By inserting an oxygen link between the 3-fluorophenyl and the lactone ring of 5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methanesulfonylphenyl)-2(5H)-furanone 1 (DFU), analogs with enhanced in vitro COX-2 inhibitory potency as well as in vivo potency in models of inflammation were obtained, (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00559-4
• 作为产物：
  描述：

  p-(甲硫基)异丁酰苯 在 吡啶 、 sodium hydroxide 、 甲基三辛基氯化铵 作用下， 以 四氯化碳 为溶剂， 生成 3-Phenylpropanoic acid 2-methyl-1-(4-(methylthio)phenyl) propan-1-on-2-yl ester
  参考文献：
  名称：

  A new structural variation on the methanesulfonylphenyl class of selective cyclooxygenase-2 inhibitors

  摘要：

  By inserting an oxygen link between the 3-fluorophenyl and the lactone ring of 5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methanesulfonylphenyl)-2(5H)-furanone 1 (DFU), analogs with enhanced in vitro COX-2 inhibitory potency as well as in vivo potency in models of inflammation were obtained, (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00559-4

文献信息

• 3,4-diaryl-2-hydroxy-2,5-dihydrofurans as prodrugs to COX-2 inhibitors
  申请人：Merck Frosst Canada, Inc.

  公开号：US05698584A1

  公开（公告）日：1997-12-16

  The invention encompasses the novel compound of Formula I useful in the treatment of cyclooxygenase-2 mediated diseases. ##STR1## The invention also encompasses certain pharmaceutical compositions for treatment of cyclooxygenase-2 mediated diseases comprising compounds of Formula I.

  这项发明涵盖了化合物I的新颖结构，可用于治疗环氧合酶-2介导的疾病。该发明还涵盖了用于治疗环氧合酶-2介导疾病的某些药物组合物，其中包括化合物I。
• (Methylsulfonyl)phenyl-2-(5H)-furanones as COX-2 inhibitors
  申请人：Merck Frosst Canada, Inc.

  公开号：US06020343A1

  公开（公告）日：2000-02-01

  The invention encompasses the novel compound of Formula I useful in the treatment of cyclooxygenase-2 mediated diseases. ##STR1## The invention also encompasses certain pharmaceutical compositions for treatment of cyclooxygenase-2 mediated diseases comprising compounds of Formula I.

  这项发明涵盖了用于治疗环氧合酶-2介导疾病的新型化合物I的公式。该发明还涵盖了用于治疗环氧合酶-2介导疾病的某些药物组合物，包括化合物I的公式。
• Alkylated styrenes as prodrugs to COX-2 inhibitors
  申请人：Merck Frosst Canada, Inc.

  公开号：US05789413A1

  公开（公告）日：1998-08-04

  The invention encompasses the novel compound of Formula I useful in the treatment of cyclooxygenase-2 mediated diseases. ##STR1## The invention also encompasses certain pharmaceutical compositions for treatment of cyclooxygenase-2 mediated diseases comprising compounds of Formula I.

  该发明涵盖了一种在治疗环氧合酶-2介导疾病中有用的新型化合物，化学式为I。 该发明还涵盖了用于治疗环氧合酶-2介导疾病的某些药物组合物，其中包括化合物I的配方。
• [EN] (METHYLSULFONYL)PHENYL-2-(5H)-FURANONES AS COX-2 INHIBITORS<br/>[FR] (METHYLSULFONYL)PHENYL-2-(5H)-FURANONES EN TANT QU'INHIBITEURS DU COX-2
  申请人：MERCK FROSST CANADA INC.

  公开号：WO1997014691A1

  公开（公告）日：1997-04-24

  (EN) The invention encompasses the novel compound of formula (I) useful in the treatment of cyclooxygenase-2 mediated diseases. The invention also encompasses certain pharmaceutical compositions for treatment of cyclooxygenase-2 mediated diseases comprising compounds of formula (I).(FR) Cette invention, qui porte sur le nouveau composé répondant à la formule (I), composé s'avérant efficace dans le traitement de maladies liées à la cyclo-oxygénase-2, a également trait à certaines compositions pharmaceutiques qui, contenant des composés de ladite formule (I), servent à traiter lesdites maladies.

  该发明涉及一种新的化合物(I)的使用，该化合物可用于治疗环氧合酶-2介导的疾病。该发明还涉及一些药物组合物，用于治疗环氧合酶-2介导的疾病，其中包括化合物(I)。
• ALKYLATED STYRENES AS PRODRUGS TO COX-2 INHIBITORS
  申请人：Merck Frosst Canada & Co.

  公开号：EP0882016B1

  公开（公告）日：2000-05-31