7-tert-Butyl-2,3-dihydro-3,3-dimethyl-5-(thien-2-yl)benzo[b]furan | 194592-43-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 香豆素
• 英文名称: 7-tert-Butyl-2,3-dihydro-3,3-dimethyl-5-(thien-2-yl)benzo[b]furan
• 英文别名: 7-tert-Butyl-2,3-dihydro-3,3-dimethyl-5-(2-thienyl)benzo[b]furan；7-tert-butyl-3,3-dimethyl-5-thiophen-2-yl-2H-1-benzofuran
• CAS: 194592-43-3
• 化学式: C₁₈H₂₂OS
• 分子量: 286.438
• InChiKey: KXCJXXZNWBYCRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  37.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-三丁基甲锡烷基噻吩 、 5-bromo-7-tert-butyl-2,3-dihydro-3,3-dimethylbenzo[b]furan 在 四(三苯基膦)钯 作用下， 以 甲苯 为溶剂， 反应 0.5h， 以43%的产率得到7-tert-Butyl-2,3-dihydro-3,3-dimethyl-5-(thien-2-yl)benzo[b]furan
  参考文献：
  名称：

  新的环氧合酶-2 / 5-脂氧合酶抑制剂。3. 7-叔丁基-2，3-二氢-3,3-二甲基苯并呋喃衍生物作为胃肠道安全的抗炎和止痛药：在5位上变化。

  摘要：

  我们报道了我们最初发现的范围的扩大，即5-酮基取代的7-叔丁基-2,3-二氢-3,3-二甲基苯并呋喃（DHDMBFs）是抗炎药和镇痛药。在5位上引入了几个其他官能团：5位上的酰胺，am，脲，胍，胺，杂环，杂芳族化合物和杂芳基乙烯基取代基均提供活性化合物。这些化合物是双重环氧合酶（COX）和5-脂氧合酶（5-LOX）抑制剂。它们抑制COX-1和COX-2，对COX-2的选择性高达33倍。

  DOI：

  10.1021/jm9802416

文献信息

• Dihydrobenzofuran and related compounds useful as anti-inflammatory
  申请人：The Procter & Gamble Company

  公开号：US05821250A1

  公开（公告）日：1998-10-13

  A compound having the structure: ##STR1## wherein (a) n is from about 1 to about 3; (b) X is selected from the group consisiting of O, S, SO, or SO.sub.2 ; (c) Y is independently hydrogen or straight, branched or cyclic alkyl having from 1 to about 4 carbon atoms, or the Y's are bonded together to form an alkanyl ring having from about 3 to about 7 atoms; (d) Z is hydrogen or straight, branched or cyclic alkyl having from 3 to about 10 atoms other than hydrogen; and (e) Het is a heteroaryl group comprising one or more rings each ring containing from about 5 to about 6 atoms other than hydrogen and wherein the group contains at least one heteroatom selected from O, N, or S. pharmaceutical compositions comprising such compounds, and methods of treating inflammation or pain using such compounds.

  一种具有以下结构的化合物：##STR1## 其中（a）n约为1至3；（b）X从O、S、SO或SO.sub.2中选择；（c）Y独立地是氢或直链、支链或环烷基，含有1至4个碳原子，或者Y相互连接形成含有约3至7个原子的烷基环；（d）Z是氢或直链、支链或环烷基，含有3至10个除氢外的原子；（e）Het是一个异芳烃基团，包含一个或多个环，每个环含有约5至6个除氢外的原子，并且该基团至少含有一个氧、氮或硫等异原子。包括这些化合物的药物组合物，以及使用这些化合物治疗炎症或疼痛的方法。
• Dihydrobenzopyran compounds and related compounds useful as
  申请人：The Procter & Gamble Company

  公开号：US05972957A1

  公开（公告）日：1999-10-26

  A compound having the structure: ##STR1## wherein (a) n is from about 1 to about 3; (b) X is selected from the group consisting of O, S, SO, or SO.sub.2 ; (c) Y is independently hydrogen or straight, branched or cyclic alkyl having from 1 to about 4 carbon atoms, or the Y's are bonded together to form an alkanyl ring having from about 3 to about 7 atoms; (d) Z is hydrogen or straight, branched or cyclic alkyl having from 3 to about 10 atoms other than hydrogen; and (e) Het is a heteroaryl group comprising one or more rings each ring containing from about 5 to about 6 atoms other than hydrogen and wherein the group contains at least one heteroatom selected from O, N, or S. Pharmaceutical compositions comprising such compounds, and methods of treating inflammation or pair using such compounds.

  一种具有以下结构的化合物：##STR1## 其中：(a) n为大约1至3；(b) X选自O、S、SO或SO.sub.2组成的群；(c) Y独立地为氢或直链、支链或环状烷基，其碳原子数为1至约4，或Y被连接在一起形成从大约3至7个原子的烷基环；(d) Z为氢或直链、支链或环状烷基，其碳原子数为3至约10个，不包括氢；(e) Het是含有一个或多个环的杂环芳基基团，每个环中含有大约5至6个不包括氢的原子，且该基团中至少包含一个从O、N或S中选择的杂原子。包括这种化合物的制药组合物，以及使用这种化合物治疗炎症或疼痛的方法。
• Homochroman derivatives and related compounds useful as
  申请人：The Procter & Gamble Company

  公开号：US05981547A1

  公开（公告）日：1999-11-09

  A compound having the structure: ##STR1## wherein (a) n is from about 1 to about 3; (b) X is selected from the group consisting of O, S, SO, or SO.sub.2 ; (c) Y is independently hydrogen or straight, branched or cyclic alkyl having from 1 to about 4 carbon atoms, or the Y's are bonded together to form an alkanyl ring having from about 3 to about 7 atoms; (d) Z is hydrogen or straight, branched or cyclic alkyl having from 3 to about 10 atoms other than hydrogen; and (e) Het is a heteroaryl group comprising one or more rings each ring containing from about 5 to about 6 atoms other than hydrogen and wherein the group contains at least one heteroatom selected from O, N, or S. pharmaceutical compositions comprising such compounds, and methods of treating inflammation or pain using such compounds.

  一种具有以下结构的化合物：## STR1 ## 其中（a）n在大约1到大约3之间；（b）X是从O，S，SO或SO.sub.2组中选择的；（c）Y独立地为氢或具有1到约4个碳原子的直链，支链或环烷基，或者将Y结合在一起形成具有约3到约7个原子的烷基环；（d）Z为氢或具有从3到约10个不是氢的直链，支链或环烷基；（e）Het是一个杂环芳基基团，包含一个或多个环，每个环中包含约5到约6个不是氢的原子，并且该基团至少包含一个从O，N或S中选择的杂原子。包括这种化合物的药物组合物，以及使用这种化合物治疗炎症或疼痛的方法。
• DIHYDROBENZOFURAN AND RELATED COMPOUNDS USEFUL AS ANTI-INFLAMMATORY AGENTS
  申请人：VANDERBILT UNIVERSITY

  公开号：EP0883616B1

  公开（公告）日：2004-08-25
• US5821250A
  申请人：——

  公开号：US5821250A

  公开（公告）日：1998-10-13