4-Benzhydryloxy-benzoesaeure | 72417-86-8

• 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-Benzhydryloxy-benzoesaeure
• 英文别名: 4-Benzhydryloxybenzoic acid
• CAS: 72417-86-8
• 化学式: C₂₀H₁₆O₃
• 分子量: 304.345
• InChiKey: VRJLUQKIHFEBAB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-氨基吡啶 、 4-Benzhydryloxy-benzoesaeure 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 生成 4-Benzhydryloxy-N-pyridin-4-yl-benzamide
  参考文献：
  名称：

  Identification and SAR for a selective, nonpeptidyl thrombin inhibitor

  摘要：

  A novel, nonpeptidyl thrombin inhibitor, L-636,619 (1), was identified via topological similarity searching over the Merck Corporate Sample Database. X-ray crystallographic studies determined the geometry for ligand binding to the enzyme. Chemical modification of the P1 and P3 segments of the ligand resulted in enhanced potency and improvement in the chemical stability of the lead. Analog 9 proved to be the most interesting lead from this structurally novel series. (C) 1998 Elsevier Science Ltd. ATI rights reserved.

  DOI：

  10.1016/s0960-894x(98)00296-0
• 作为产物：
  描述：

  ethyl 4-(1,1-diphenylmethoxy)benzoate 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 以100%的产率得到4-Benzhydryloxy-benzoesaeure
  参考文献：
  名称：

  Identification and SAR for a selective, nonpeptidyl thrombin inhibitor

  摘要：

  A novel, nonpeptidyl thrombin inhibitor, L-636,619 (1), was identified via topological similarity searching over the Merck Corporate Sample Database. X-ray crystallographic studies determined the geometry for ligand binding to the enzyme. Chemical modification of the P1 and P3 segments of the ligand resulted in enhanced potency and improvement in the chemical stability of the lead. Analog 9 proved to be the most interesting lead from this structurally novel series. (C) 1998 Elsevier Science Ltd. ATI rights reserved.

  DOI：

  10.1016/s0960-894x(98)00296-0

文献信息

• THROMBIN INHIBITORS
  申请人：MERCK & CO., INC.

  公开号：EP0927035A1

  公开（公告）日：1999-07-07
• EP0927035A4
  申请人：——

  公开号：EP0927035A4

  公开（公告）日：2002-11-13
• [EN] THROMBIN INHIBITORS<br/>[FR] INHIBITEURS DE THROMBINE
  申请人：——

  公开号：WO1998010763A1

  公开（公告）日：1998-03-19

  [EN] A compound which inhibits human thrombin and which has general structure (I) such as formula (a).
  [FR] On décrit un composé qui inhibe la thrombine chez l'homme et qui est représenté par la formule générale (I) telle que la formule (a).
• Identification and SAR for a selective, nonpeptidyl thrombin inhibitor
  作者：Adel M. Naylor-Olsen、Gerald S. Ponticello、S.Dale Lewis、Anne M. Mulichak、Zhonguo Chen、Charles N. Habecker、Brian T. Phillips、William M. Sanders、Thomas J. Tucker、Jules A. Shafer、Joseph P. Vacca

  DOI：10.1016/s0960-894x(98)00296-0

  日期：1998.7

  A novel, nonpeptidyl thrombin inhibitor, L-636,619 (1), was identified via topological similarity searching over the Merck Corporate Sample Database. X-ray crystallographic studies determined the geometry for ligand binding to the enzyme. Chemical modification of the P1 and P3 segments of the ligand resulted in enhanced potency and improvement in the chemical stability of the lead. Analog 9 proved to be the most interesting lead from this structurally novel series. (C) 1998 Elsevier Science Ltd. ATI rights reserved.