benzyl N-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]carbamate | 537049-07-3

• 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: benzyl N-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]carbamate
• CAS: 537049-07-3
• 化学式: C₃₃H₄₀N₈O₄
• 分子量: 612.732
• InChiKey: ZHDOUJYVLJUJRF-UHFFFAOYSA-N

物化性质

• 密度：
  1.287±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  45
• 可旋转键数：
  16
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  151
• 氢给体数：
  5
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  benzyl N-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]carbamate 在 palladium on activated charcoal 氢气 、 碳酸氢钠 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 、 丙酮 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Synthesis of novel rigid triazine-based calix[6]arenes

  摘要：

  In this report, the stepwise synthesis of a novel rigid and functionalised macrocycle 2 based on triazine and phenylenediamine linkers, is presented. Poor recognition of the macrocycle 2 for its substrates is observed, which shows experimentally that for the meltriazine based-calix[6]arene system, the binding ability of the melamine moiety gets more benefit from the ring flexibility derived from a xylenediamine linker 1 than from a phenylenediamine linker 2. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02884-8
• 作为产物：
  描述：

  N-Boc-间苯二胺 在 碳酸氢钠 作用下， 以 四氢呋喃 、 水 、 丙酮 为溶剂， 生成 benzyl N-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]carbamate
  参考文献：
  名称：

  Synthesis of novel rigid triazine-based calix[6]arenes

  摘要：

  In this report, the stepwise synthesis of a novel rigid and functionalised macrocycle 2 based on triazine and phenylenediamine linkers, is presented. Poor recognition of the macrocycle 2 for its substrates is observed, which shows experimentally that for the meltriazine based-calix[6]arene system, the binding ability of the melamine moiety gets more benefit from the ring flexibility derived from a xylenediamine linker 1 than from a phenylenediamine linker 2. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02884-8

文献信息

• Synthesis of novel rigid triazine-based calix[6]arenes
  作者：Xiaoping Yang、Christopher R. Lowe

  DOI：10.1016/s0040-4039(02)02884-8

  日期：2003.2

  In this report, the stepwise synthesis of a novel rigid and functionalised macrocycle 2 based on triazine and phenylenediamine linkers, is presented. Poor recognition of the macrocycle 2 for its substrates is observed, which shows experimentally that for the meltriazine based-calix[6]arene system, the binding ability of the melamine moiety gets more benefit from the ring flexibility derived from a xylenediamine linker 1 than from a phenylenediamine linker 2. (C) 2003 Elsevier Science Ltd. All rights reserved.