N-methyl-N-(4-(p-methoxy-phenoxy)butyl)amine

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N-methyl-N-(4-(p-methoxy-phenoxy)butyl)amine
• 英文别名: 4-(4-methoxyphenoxy)-N-methylbutan-1-amine
• 化学式: C₁₂H₁₉NO₂
• 分子量: 209.288
• InChiKey: AWLBBNFGRNTGLG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  30.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-methyl-N-(4-(p-methoxy-phenoxy)butyl)amine 、 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole methanesulfonate 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 9.0h， 生成 2-(2,4-difluorophenyl)-3-{[4-(4-methoxyphenoxy)butyl](methyl)amino}-1-(1H-1,2,4-triazol-1-yl)propan-2-ol
  参考文献：
  名称：

  Discovery of highly potent novel antifungal azoles by structure-based rational design

  摘要：

  On the basis of the active site of lanosterol 14 alpha-demethylase from Candida albicans (CACYP51), a series of new azoles were designed and synthesized. All the new azoles show excellent in vitro activity against most of the tested pathogenic fungi, which represent a class of promising leads for the development of novel antifungal agents. The MIC80 value of compounds 8c, 8i and 8n against C. albicans is 0.001 mu g/mL, indicating that these compounds are more potent than fluconazole, itraconazole and voriconazole. Flexible molecular docking was used to analyze the structure-activity relationships (SARs) of the compounds. The designed compounds interact with CACYP51 through hydrophobic, van der Waals and hydrogen-bonding interactions. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.07.144
• 作为产物：
  描述：

  1-(4-溴丁氧基)-4-甲氧基苯 、 甲胺 以 乙醇 为溶剂， 生成 N-methyl-N-(4-(p-methoxy-phenoxy)butyl)amine
  参考文献：
  名称：

  Discovery of highly potent novel antifungal azoles by structure-based rational design

  摘要：

  On the basis of the active site of lanosterol 14 alpha-demethylase from Candida albicans (CACYP51), a series of new azoles were designed and synthesized. All the new azoles show excellent in vitro activity against most of the tested pathogenic fungi, which represent a class of promising leads for the development of novel antifungal agents. The MIC80 value of compounds 8c, 8i and 8n against C. albicans is 0.001 mu g/mL, indicating that these compounds are more potent than fluconazole, itraconazole and voriconazole. Flexible molecular docking was used to analyze the structure-activity relationships (SARs) of the compounds. The designed compounds interact with CACYP51 through hydrophobic, van der Waals and hydrogen-bonding interactions. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.07.144

文献信息

• Synthesis and antidepressant activity of substituted (.omega.-aminoalkoxy)benzene derivatives
  作者：Ryoji Kikumoto、Akihiro Tobe、Shinji Tonomura

  DOI：10.1021/jm00134a004

  日期：1981.2

  A series of substituted (omega-aminoalkoxy)benzene derivatives has been synthesized and screened for potential antidepressant activities. The effect of structural variation of these molecules has been systematically examined. Antidepressant activity was clearly displayed by 2-benzyl-1-[4-(methylamino)butoxy]benzene (7), 2-(2-hydroxybenzyl)-1-[4-(methylamino)butoxy]benzene (19), 1-[4-(methylamino)butoxy]-2-phenoxybenzene (29), and 1-[4-(methylamino)butoxy]-2-(phenylthio)benzene (31) in further pharmacological studies. These compounds did not possess the anticholinergic, antihistaminic, and muscle-relaxant side effects common to tricyclic antidepressants.
• [EN] BISPHOSPHONAMIDATE PRODRUGS AND USES THEREOF<br/>[FR] PROMÉDICAMENTS BISPHOSPHONAMIDATE ET LEURS UTILISATIONS
  申请人：UNIV JOHNS HOPKINS

  公开号：WO2011139791A3

  公开（公告）日：2012-03-29
• Discovery of highly potent novel antifungal azoles by structure-based rational design
  作者：Wenya Wang、Chunquan Sheng、Xiaoying Che、Haitao Ji、Yongbing Cao、Zhenyuan Miao、Jianzhong Yao、Wannian Zhang

  DOI：10.1016/j.bmcl.2009.07.144

  日期：2009.10

  On the basis of the active site of lanosterol 14 alpha-demethylase from Candida albicans (CACYP51), a series of new azoles were designed and synthesized. All the new azoles show excellent in vitro activity against most of the tested pathogenic fungi, which represent a class of promising leads for the development of novel antifungal agents. The MIC80 value of compounds 8c, 8i and 8n against C. albicans is 0.001 mu g/mL, indicating that these compounds are more potent than fluconazole, itraconazole and voriconazole. Flexible molecular docking was used to analyze the structure-activity relationships (SARs) of the compounds. The designed compounds interact with CACYP51 through hydrophobic, van der Waals and hydrogen-bonding interactions. (C) 2009 Published by Elsevier Ltd.