Methyl 4-[[(2-ethoxy-2-oxoethyl)-[25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-11,17,23-tris[(2-ethoxy-2-oxoethyl)-[(4-methoxycarbonylphenyl)methyl]amino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate | 1231180-36-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Methyl 4-[[(2-ethoxy-2-oxoethyl)-[25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-11,17,23-tris[(2-ethoxy-2-oxoethyl)-[(4-methoxycarbonylphenyl)methyl]amino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate
• 英文别名: methyl 4-[[(2-ethoxy-2-oxoethyl)-[25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-11,17,23-tris[(2-ethoxy-2-oxoethyl)-[(4-methoxycarbonylphenyl)methyl]amino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate
• CAS: 1231180-36-1
• 化学式: C₉₆H₁₀₈N₄O₂₈
• 分子量: 1765.92
• InChiKey: NKGNTVRHGLLTFI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.7
• 重原子数：
  128
• 可旋转键数：
  56
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  366
• 氢给体数：
  0
• 氢受体数：
  32

反应信息

• 作为反应物：
  描述：

  Methyl 4-[[(2-ethoxy-2-oxoethyl)-[25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-11,17,23-tris[(2-ethoxy-2-oxoethyl)-[(4-methoxycarbonylphenyl)methyl]amino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate 在 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 以97.61%的产率得到
  参考文献：
  名称：

  Water-soluble aminocalix[4]arene receptors with hydrophobic and hydrophilic mouths

  摘要：

  We report the new water-soluble aminocalix[4]arene hosts 1 and 2 with deep hydrophobic cavity facilitating hydrophobic mouth and hydrophilic mouth, respectively. The H-1 NMR titrations revealed that host 1 shows high selectivity for neutral guests 9 and 10, with log K of 4.2 and 4.6, respectively. The host 2 shows log K of 4.9 for binding with guest 15. Moreover, the binding ability of the host 2 for guest 14 is stronger by a factor of 1000 than that of the host 1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.03.073
• 作为产物：
  描述：

  tetramethyl 4,4',4'',4'''-(((12,32,52,72-tetrahydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetrayl)tetrakis(azanediyl))tetrakis(methylene))tetrabenzoate 、 溴乙酸乙酯 在 potassium carbonate 、 sodium iodide 作用下， 以 乙腈 为溶剂， 反应 8.0h， 以89.36%的产率得到Methyl 4-[[(2-ethoxy-2-oxoethyl)-[25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-11,17,23-tris[(2-ethoxy-2-oxoethyl)-[(4-methoxycarbonylphenyl)methyl]amino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate
  参考文献：
  名称：

  Water-soluble aminocalix[4]arene receptors with hydrophobic and hydrophilic mouths

  摘要：

  We report the new water-soluble aminocalix[4]arene hosts 1 and 2 with deep hydrophobic cavity facilitating hydrophobic mouth and hydrophilic mouth, respectively. The H-1 NMR titrations revealed that host 1 shows high selectivity for neutral guests 9 and 10, with log K of 4.2 and 4.6, respectively. The host 2 shows log K of 4.9 for binding with guest 15. Moreover, the binding ability of the host 2 for guest 14 is stronger by a factor of 1000 than that of the host 1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.03.073

文献信息

• Water-soluble aminocalix[4]arene receptors with hydrophobic and hydrophilic mouths
  作者：Satish Balasaheb Nimse、Van-Thuan Nguyen、Junghoon Kim、Hyung-Sup Kim、Keum-Soo Song、Woon-Young Eoum、Chan-Yong Jung、Van-Thao Ta、Sudhakara Reddy Seelam、Taisun Kim

  DOI：10.1016/j.tetlet.2010.03.073

  日期：2010.5

  We report the new water-soluble aminocalix[4]arene hosts 1 and 2 with deep hydrophobic cavity facilitating hydrophobic mouth and hydrophilic mouth, respectively. The H-1 NMR titrations revealed that host 1 shows high selectivity for neutral guests 9 and 10, with log K of 4.2 and 4.6, respectively. The host 2 shows log K of 4.9 for binding with guest 15. Moreover, the binding ability of the host 2 for guest 14 is stronger by a factor of 1000 than that of the host 1. (C) 2010 Elsevier Ltd. All rights reserved.