4-[(3-Methylbenzyl)oxy]benzoyl chloride | 1160250-97-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-[(3-Methylbenzyl)oxy]benzoyl chloride
• 英文别名: 4-[(3-methylphenyl)methoxy]benzoyl chloride
• CAS: 1160250-97-4
• 化学式: C₁₅H₁₃ClO₂
• mdl: MFCD12197964
• 分子量: 260.72
• InChiKey: OTAAADMJADFUPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  4-[(3-Methylbenzyl)oxy]benzoyl chloride 、 2-(2-furyl)-8-methyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 5-[[4-(3-methylbenzyloxy)]phenyl-acetyl]amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine
  参考文献：
  名称：

  Revisiting a Receptor-Based Pharmacophore Hypothesis for Human A_2A Adenosine Receptor Antagonists

  摘要：

  The application of both structure- and ligand-based design approaches represents to date one of the most useful strategies in the discovery of new drug candidates. In the present paper, we investigated how the application of docking-driven conformational analysis can improve the predictive ability of 3D-QSAR statistical models. With the use of the crystallographic structure in complex with the high affinity antagonist ZM 241385 (4-(2-[7-amino-2-(2-furyl)[1,2,4]-triazolo [2,3-a][1,3,5]triazin-5-ylamino]ethyl)phenol), we revisited a general pharmacophore hypothesis for the human A(2A) adenosine receptor of a set of 751 known antagonists, by applying an integrated ligand- and structure-based approach. Our novel pharmacophore hypothesis has been validated by using an external test set of 29 newly synthesized human adenosine receptor antagonists.

  DOI：

  10.1021/ci300615u
• 作为产物：
  描述：

  3-methylbenzyloxybenzoic acid 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 为溶剂， 生成 4-[(3-Methylbenzyl)oxy]benzoyl chloride
  参考文献：
  名称：

  Revisiting a Receptor-Based Pharmacophore Hypothesis for Human A_2A Adenosine Receptor Antagonists

  摘要：

  The application of both structure- and ligand-based design approaches represents to date one of the most useful strategies in the discovery of new drug candidates. In the present paper, we investigated how the application of docking-driven conformational analysis can improve the predictive ability of 3D-QSAR statistical models. With the use of the crystallographic structure in complex with the high affinity antagonist ZM 241385 (4-(2-[7-amino-2-(2-furyl)[1,2,4]-triazolo [2,3-a][1,3,5]triazin-5-ylamino]ethyl)phenol), we revisited a general pharmacophore hypothesis for the human A(2A) adenosine receptor of a set of 751 known antagonists, by applying an integrated ligand- and structure-based approach. Our novel pharmacophore hypothesis has been validated by using an external test set of 29 newly synthesized human adenosine receptor antagonists.

  DOI：

  10.1021/ci300615u