N-[2,4-bis[1-(1,3-dioxo-2-tridecan-7-ylbenzo[de]isoquinolin-5-yl)triazol-4-yl]-5-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-2,2-dimethylpropanimidic acid | 1346686-38-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: N-[2,4-bis[1-(1,3-dioxo-2-tridecan-7-ylbenzo[de]isoquinolin-5-yl)triazol-4-yl]-5-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-2,2-dimethylpropanimidic acid
• CAS: 1346686-38-1
• 化学式: C₇₀H₈₈N₁₀O₆
• 分子量: 1165.53
• InChiKey: ACIKKJWVXJWGOR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.4
• 重原子数：
  86
• 可旋转键数：
  30
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  201
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  十三烷-7-胺 在 吡啶 、 copper(ll) sulfate pentahydrate 、 tin(II) chloride dihdyrate 、 硫酸 、 sodium ascorbate 、 sodium nitrite 作用下， 以 四氢呋喃 、 乙醇 、 水 、 乙酸乙酯 、 乙腈 为溶剂， 反应 41.75h， 生成 N-[2,4-bis[1-(1,3-dioxo-2-tridecan-7-ylbenzo[de]isoquinolin-5-yl)triazol-4-yl]-5-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-2,2-dimethylpropanimidic acid
  参考文献：
  名称：

  Polarized Naphthalimide CH Donors Enhance Cl^– Binding within an Aryl-Triazole Receptor

  摘要：

  The dipolar character of 1,8-naphthalimide together with polarization of the C-4-H and C-5-H donors has been utilized in receptor 1 to effectively bind chloride alongside triazole and phenylene units. The Cl- binding strength of 1 shows that the naphthalimide provides greater anion stabilization than an unactivated phenylene, and DFT calculations show that its collinear donor array can be a "urea-like" analog for CH center dot center dot center dot anion interactions.

  DOI：

  10.1021/ol202729z

文献信息

• Polarized Naphthalimide CH Donors Enhance Cl^– Binding within an Aryl-Triazole Receptor
  作者：Kevin P. McDonald、Raghunath O. Ramabhadran、Semin Lee、Krishnan Raghavachari、Amar H. Flood

  DOI：10.1021/ol202729z

  日期：2011.12.2

  The dipolar character of 1,8-naphthalimide together with polarization of the C-4-H and C-5-H donors has been utilized in receptor 1 to effectively bind chloride alongside triazole and phenylene units. The Cl- binding strength of 1 shows that the naphthalimide provides greater anion stabilization than an unactivated phenylene, and DFT calculations show that its collinear donor array can be a "urea-like" analog for CH center dot center dot center dot anion interactions.