5-[5-(1-hydroxy-nonyl)-tetrahydro-furan-2-yl]-pentanoic acid | 850859-63-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羟基酸及其衍生物
• 英文名称: 5-[5-(1-hydroxy-nonyl)-tetrahydro-furan-2-yl]-pentanoic acid
• 英文别名: 5-[5-(1-Hydroxynonyl)oxolan-2-YL]pentanoic acid
• CAS: 850859-63-1
• 化学式: C₁₈H₃₄O₄
• 分子量: 314.466
• InChiKey: XAYWWYNAKCODPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  22
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

文献信息

• Arthropod repellent pharmacophore models, compounds identified as fitting the pharmacophore models, and methods of making and using thereof
  申请人：Gupta K. Raj

  公开号：US20050100575A1

  公开（公告）日：2005-05-12

  Disclosed herein is a pharmacophore model for arthropod repellent activity and methods of making and using thereof. The pharmacophore comprises two hydrophobic aliphatic functions, one aromatic function and one hydrogen bond acceptor function. The pharmacophore model was made using a test set of arthropod repellent compounds. Also disclosed are arthropod repellent compounds identified by screening databases with the pharmacophore model. Also disclosed are methods of repelling arthropods from a surface or area. Compositions and formulations comprising the compounds of the present invention as well as objects having the compounds of the present invention are disclosed.

  本文揭示了一种节肢动物驱避剂活性的药效团模型以及其制备和使用方法。该药效团包括两个疏水脂肪族功能、一个芳香族功能和一个氢键受体功能。该药效团模型是使用一组节肢动物驱避剂化合物进行制作的。还揭示了通过使用该药效团模型筛选数据库而确定的节肢动物驱避剂化合物。还揭示了从表面或区域驱避节肢动物的方法。揭示了包含本发明化合物的组合物和配方以及具有本发明化合物的物体。
• ARTHROPOD REPELLENT PHARMACOPHORE MODELS, COMPOUNDS IDENTIFIED AS FITTING THE PHARMACOPHORE MODELS, AND METHODS OF MAKING AND USING THEREOF
  申请人：United States Army Medical Research and Materiel Command

  公开号：EP1689229A1

  公开（公告）日：2006-08-16
• Arthropod Repellent Pharmacophore Models, Compounds Identified as Fitting the Pharmacophore Models, and Methods of Making and Using Thereof
  申请人：Gupta Raj K

  公开号：US20090196838A1

  公开（公告）日：2009-08-06

  Disclosed herein is a pharmacophore model for arthropod repellent activity and methods of making and using thereof. The pharmacophore comprises two hydrophobic aliphatic functions, one aromatic function and one hydrogen bond acceptor function. The pharmacophore model was made using a test set of arthropod repellent compounds. Also disclosed are arthropod repellent compounds identified by screening databases with the pharmacophore model. Also disclosed are methods of repelling arthropods from a surface or area. Compositions and formulations comprising the compounds of the present invention as well as objects having the compounds of the present invention are disclosed.
• US7498331B2
  申请人：——

  公开号：US7498331B2

  公开（公告）日：2009-03-03
• [EN] ARTHROPOD REPELLENT PHARMACOPHORE MODELS, COMPOUNDS IDENTIFIED AS FITTING THE PHARMACOPHORE MODELS, AND METHODS OF MAKING AND USING THEREOF<br/>[FR] MODELES PHARMACOPHORES DE REPULSION DES ARTHROPODES, COMPOSES IDENTIFIES COMME LUTTANT CONTRE CES MODELES PHARMACOPHORES, ET LEURS PROCEDES DE PREPARATION ET D'UTILISATION
  申请人：US ARMY MED RES MAT COMMAND

  公开号：WO2005046329A1

  公开（公告）日：2005-05-26

  Disclosed herein is a pharmacophore model for arthropod repellent activity and methods of making and using thereof. The pharmacophore comprises two hydrophobic aliphatic functions, one aromatic function and one hydrogen bond acceptor function. The pharmacophore model was made using a test set of arthropod repellent compounds. Also disclosed are arthropod repellent compounds identified by screening databases with the pharmacophore model. Also disclosed are methods of repelling arthropods from a surface or area. Compositions and formulations comprising the compounds of the present invention as well as objects having the compounds of the present invention are disclosed.