4-Benzyloxy-N-[2-(4-benzyloxy-3-methoxy-phenyl)-ethyl]-benzamide | 605657-48-5

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 石蒜科生物碱
• 英文名称: 4-Benzyloxy-N-[2-(4-benzyloxy-3-methoxy-phenyl)-ethyl]-benzamide
• CAS: 605657-48-5
• 化学式: C₃₀H₂₉NO₄
• 分子量: 467.565
• InChiKey: OXUIWBHBAYWXIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.83
• 重原子数：
  35.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  56.79
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-Benzyloxy-N-[2-(4-benzyloxy-3-methoxy-phenyl)-ethyl]-benzamide 在 三氯氧磷 作用下， 以 甲苯 为溶剂， 反应 16.0h， 以26%的产率得到7-Benzyloxy-1-(4-benzyloxy-phenyl)-6-methoxy-3,4-dihydro-isoquinoline
  参考文献：
  名称：

  Structure-based approach to falcipain-2 inhibitors: synthesis and biological evaluation of 1,6,7-Trisubstituted dihydroisoquinolines and isoquinolines

  摘要：

  1,4,7-Trisubstituted isoquinolines were designed, synthesized and evaluated for their inhibition against Plasmodium falciparum cysteine protease falcipain-2. The 1-benzyloxyphenyl-dihydroisoquinoline and -isoquinoline derivatives were found to exhibit better activity against falcipain-2 than their corresponding 1-hydroxyphenyl or 1-methoxyphenyl analogues. The docking scores correlate with the IC50 values of compounds and give a high coefficient correlation of 0.94. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00117-2
• 作为产物：
  描述：

  4-苄氧基-3-甲氧基苯甲醛 在 乙酸铵 、 lithium aluminium tetrahydride 、 硝基甲烷 、 potassium carbonate 、 溶剂黄146 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 17.0h， 生成 4-Benzyloxy-N-[2-(4-benzyloxy-3-methoxy-phenyl)-ethyl]-benzamide
  参考文献：
  名称：

  Structure-based approach to falcipain-2 inhibitors: synthesis and biological evaluation of 1,6,7-Trisubstituted dihydroisoquinolines and isoquinolines

  摘要：

  1,4,7-Trisubstituted isoquinolines were designed, synthesized and evaluated for their inhibition against Plasmodium falciparum cysteine protease falcipain-2. The 1-benzyloxyphenyl-dihydroisoquinoline and -isoquinoline derivatives were found to exhibit better activity against falcipain-2 than their corresponding 1-hydroxyphenyl or 1-methoxyphenyl analogues. The docking scores correlate with the IC50 values of compounds and give a high coefficient correlation of 0.94. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00117-2