[4-[[(3,5-Dimethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl 3,5-dimethylbenzoate | 1392438-93-5

• 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-[[(3,5-Dimethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl 3,5-dimethylbenzoate
• 英文别名: [4-[[(3,5-dimethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl 3,5-dimethylbenzoate
• CAS: 1392438-93-5
• 化学式: C₃₁H₃₇NO₄
• 分子量: 487.639
• InChiKey: HHIKEMIXNIOUGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  36
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  [4-[[(3,5-Dimethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl 3,5-dimethylbenzoate 在 三氟乙酸 作用下， 反应 2.0h， 生成 [4-[[(3,5-Dimethylphenyl)methylamino]methyl]phenyl]methyl 3,5-dimethylbenzoate
  参考文献：
  名称：

  Thermoresponsive Shuttling of Rotaxane Containing Trichloroacetate Ion

  摘要：

  A thermoresponsive rotaxane shuttling system was developed with a trichloroacetate counteranion of an ammonium/crown ether-type rotaxane. Chemoselective thermal decomposition of the ammonium trichloroacetate moiety on the rotaxane yielded the corresponding nonionic rotaxane accompanied by a positional change of the crown ether on the axle. The rotaxane skeleton facilitated effective dissociation of the acid, markedly lowering the thermal decomposition temperature.

  DOI：

  10.1021/ol301771w
• 作为产物：
  描述：

  3,5-二甲基苯甲酸 、 1,1-Dimethylethyl N-[(3,5-dimethylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]carbamate 在 三丁基膦 、 N,N'-二异丙基碳二亚胺 作用下， 以 氯仿 为溶剂， 反应 12.0h， 以37%的产率得到[4-[[(3,5-Dimethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl 3,5-dimethylbenzoate
  参考文献：
  名称：

  Thermoresponsive Shuttling of Rotaxane Containing Trichloroacetate Ion

  摘要：

  A thermoresponsive rotaxane shuttling system was developed with a trichloroacetate counteranion of an ammonium/crown ether-type rotaxane. Chemoselective thermal decomposition of the ammonium trichloroacetate moiety on the rotaxane yielded the corresponding nonionic rotaxane accompanied by a positional change of the crown ether on the axle. The rotaxane skeleton facilitated effective dissociation of the acid, markedly lowering the thermal decomposition temperature.

  DOI：

  10.1021/ol301771w

文献信息

• Thermoresponsive Shuttling of Rotaxane Containing Trichloroacetate Ion
  作者：Yoko Abe、Hisashi Okamura、Kazuko Nakazono、Yasuhito Koyama、Satoshi Uchida、Toshikazu Takata

  DOI：10.1021/ol301771w

  日期：2012.8.17

  A thermoresponsive rotaxane shuttling system was developed with a trichloroacetate counteranion of an ammonium/crown ether-type rotaxane. Chemoselective thermal decomposition of the ammonium trichloroacetate moiety on the rotaxane yielded the corresponding nonionic rotaxane accompanied by a positional change of the crown ether on the axle. The rotaxane skeleton facilitated effective dissociation of the acid, markedly lowering the thermal decomposition temperature.