4-Allyl-6-benzyloxy-2-oxo-chroman-3-carboxylic acid ethyl ester | 787622-14-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 3,4-二氢香豆素
• 英文名称: 4-Allyl-6-benzyloxy-2-oxo-chroman-3-carboxylic acid ethyl ester
• 英文别名: ethyl 2-oxo-6-phenylmethoxy-4-prop-2-enyl-3,4-dihydrochromene-3-carboxylate
• CAS: 787622-14-4
• 化学式: C₂₂H₂₂O₅
• 分子量: 366.414
• InChiKey: TUFPBBXHZZKOGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  27
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-Allyl-6-benzyloxy-2-oxo-chroman-3-carboxylic acid ethyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 邻二甲苯 为溶剂， 生成 6-Phenylmethoxy-4-prop-2-enyl-3,4-dihydrochromen-2-one
  参考文献：
  名称：

  Benzopyrans as selective estrogen receptor β agonists (SERBAs). Part 3: Synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification

  摘要：

  Benzopyrans are selective estrogen receptor (ER) beta agonists (SERBAs), which bind the ER subtypes alpha and beta in opposite orientations. Here we describe the syntheses of cyclopentanone and cyclohexanone intermediates for SAR studies of the Gring on the benzopyran scaffold. Modification of the C-ring disrupts binding to ER alpha, thus improving ERP selectivity up to 100-fold. X-ray cocrystal structures confirm previously observed binding modes. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.052
• 作为产物：
  描述：

  溴甲苯 在 sodium hydride 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-Allyl-6-benzyloxy-2-oxo-chroman-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Benzopyrans as selective estrogen receptor β agonists (SERBAs). Part 3: Synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification

  摘要：

  Benzopyrans are selective estrogen receptor (ER) beta agonists (SERBAs), which bind the ER subtypes alpha and beta in opposite orientations. Here we describe the syntheses of cyclopentanone and cyclohexanone intermediates for SAR studies of the Gring on the benzopyran scaffold. Modification of the C-ring disrupts binding to ER alpha, thus improving ERP selectivity up to 100-fold. X-ray cocrystal structures confirm previously observed binding modes. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.052

文献信息

• Heterocyclic mchr1 antagoists
  申请人：Barvian K Kevin

  公开号：US20060194871A1

  公开（公告）日：2006-08-31

  This invention relates to novel heterocycles which are antagonists at the melanin-concentrating hormone receptor 1 (MCHR1), also referred to as 11 CBy, to pharmaceutical compositions containing them, to processes for their preparation, and to their use in medicines. Compounds of the invention have the formula:

  这项发明涉及新型杂环化合物，它们是黑色素聚集激素受体1（MCHR1）的拮抗剂，也被称为11 CBy，涉及含有这些化合物的药物组合物，制备这些化合物的过程，以及它们在药物中的用途。发明的化合物具有以下公式：
• [EN] HETEROCYCLIC MCHR1 ANTAGONISTS<br/>[FR] ANTAGONISTES HETEROCYCLIQUES DE MCHR1
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2004092181A1

  公开（公告）日：2004-10-28

  This invention relates to novel heterocycles which are antagonists at the melanin-concentrating hormone receptor 1 (MCHR1), also referred to as 11CBy, to pharmaceutical compositions containing them, to processes for their preparation, and to their use in medicines. Compounds of the invention have formula (I).

  本发明涉及一种新型杂环，其是黑色素浓集激素受体1（MCHR1）的拮抗剂，也称为11CBy，以及包含它们的制药组合物，它们的制备过程和它们在药物中的用途。 本发明的化合物具有公式（I）。
• Substituted benzopyrans as selective estrogen receptor-beta agonists
  申请人：Durst Lee Gregory

  公开号：US20070106082A1

  公开（公告）日：2007-05-10

  This invention relates to novel heterocycles which are antagonists at the melanin-concentrating hormone receptor 1 (MCHR1), also referred to as 11CBy, to pharmaceutical compositions containing them, to processes for their preparation, and to their use in medicines. Compounds of the invention have the formula: (I)

  本发明涉及新型杂环化合物，它们是黑色素浓集激素受体1（MCHR1）的拮抗剂，也称为11CBy，以及包含它们的制药组合物，它们的制备过程以及它们在药物中的应用。本发明的化合物具有以下公式：（I）。
• SUBSTITUTED BENZOPYRANS AS SELECTIVE ESTROGEN RECEPTOR-BETA AGONISTS
  申请人：Durst Gregory Lee

  公开号：US20090298925A1

  公开（公告）日：2009-12-03

  The present invention relates to substituted benzopyran derivatives, stereoisomers, and pharmaceutical acceptable salts thereof useful as Estrogen Receptor beta agonists for treating Estrogen Receptor beta mediated diseases such as benign prostatic hyperplasia.

  本发明涉及取代苯并吡喃衍生物、立体异构体及其药学上可接受的盐，用于治疗雌激素受体β介导的疾病，如良性前列腺增生，作为雌激素受体β激动剂。
• EP1618112A1
  申请人：——

  公开号：EP1618112A1

  公开（公告）日：2006-01-25