4,4-dimethyl-1-(2',4'-dichlorophenyl)-pentan-3-one

• 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: 4,4-dimethyl-1-(2',4'-dichlorophenyl)-pentan-3-one
• 英文别名: 1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
• 化学式: C₁₃H₁₆Cl₂O
• 分子量: 259.175
• InChiKey: NOAICIZNQLXOEG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4,4-dimethyl-1-(2',4'-dichlorophenyl)-pentan-3-one 以70%的产率得到
  参考文献：
  名称：

  MILNER D. J., J. CHEM. RES. SYNOP., 1980, NO 8, 256/ J. CHEM. RES. MICROFICHE, 1980, NO+

  摘要：

  DOI：
• 作为产物：
  描述：

  2,4-dichlorobenzalpinacolone 在 Raney-nickel 氢气 作用下， 以 乙酸乙酯 为溶剂， 反应 16.0h， 生成 4,4-dimethyl-1-(2',4'-dichlorophenyl)-pentan-3-one
  参考文献：
  名称：

  [EN] ANTIFUNGAL 1, 2, 4-TRIAZOLYL DERIVATIVES HAVING A 5- SULFUR SUBSTITUENT
  [FR] DERIVES TRIAZOLYLE ANTIFONGIQUES 1, 2, 4 AYANT UN SUBSTITUANT 5-SOUFRE

  摘要：

  本发明涉及以下定义的新型三唑化合物的结构式(I)和(II)，以及含有它们的农药和药物组合物，以及它们作为杀菌剂、抗真菌剂、抗癌剂和抗病毒剂的用途。

  公开号：

  WO2010146113A1

文献信息

• Antifungal 1,2,4-triazolyl derivatives having a 5-sulfur subtituent
  申请人：Renner Jens

  公开号：US20120088664A1

  公开（公告）日：2012-04-12

  The present invention relates to novel triazole compounds of the formulae I and II as defined below which carry a sulfur substituent, to agricultural compositions containing them, to their use as fungicides and to intermediate compounds used in the method of producing them.

  本发明涉及以下式I和II的新型三唑化合物，其具有硫代基团，包含它们的农业组合物，它们作为杀菌剂的用途以及用于制备它们的中间化合物。
• Design, synthesis and neuraminidase inhibitory activity of N-(5-benzyl-4-(tert-butyl)thiazol-2-yl)benzamides
  作者：Zhilin Wu、Junmei Peng、Aixi Hu、Jiao Ye、Guoxi Li

  DOI：10.1007/s00044-015-1487-5

  日期：2016.2

  A series of N-(5-benzyl-4-(tert-butyl)thiazol-2-yl)benzamides were synthesized and the structures were characterized by H-1 NMR, MS and elemental analyses. The crystal structures of compounds F5 and F16 were determined by single-crystal X-ray diffraction. The neuraminidase inhibitory activities of compounds F1-F32 were evaluated in vitro at the concentration of 40 mu g/mL. The results indicated that compounds F8, F26 and F32 exhibited most potent inhibitory activity against NA. Molecular docking was performed by LeDock to further explain the structure-activity relationship of compound F26. The docking modeling showed that compound F26 was in good combination with oseltamivir binding sites of NA and could be a potential NA inhibitor agent.
• Milner, David J., Journal of Chemical Research, Miniprint, 1980, # 8, p. 3241 - 3255
  作者：Milner, David J.

  DOI：——

  日期：——
• ELLIOTT, RAYMOND;GALRNS, RAYMOND STEVENSON;SNELL, BRIAN KENNETH
  作者：ELLIOTT, RAYMOND、GALRNS, RAYMOND STEVENSON、SNELL, BRIAN KENNETH

  DOI：——

  日期：——
• ANTIFUNGAL 1, 2, 4-TRIAZOLYL DERIVATIVES HAVING A 5- SULFUR SUBSTITUENT
  申请人：BASF SE

  公开号：EP2443099A1

  公开（公告）日：2012-04-25