tert-butyl N-[N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate | 267648-11-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: tert-butyl N-[N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• CAS: 267648-11-3
• 化学式: C₂₁H₂₈N₄O₆
• 分子量: 432.477
• InChiKey: LUJOAQBGBLUVOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  31
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  124
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate 在 三氟乙酸 作用下， 以81%的产率得到4-Oxazol-5-yl-3-methoxyphenylguanidine
  参考文献：
  名称：

  A survey of cyclic replacements for the central diamide moiety of inhibitors of inosine monophosphate dehydrogenase

  摘要：

  A series of heterocyclic replacements for the central diamide moiety of 1, a potent small molecule inhibitor of inosine monophosphate dehydrogenase (IMPDH) were explored The synthesis and the structure-activity relationships (SARs), derived from in vitro studies, for these new series of inhibitors is given. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00641-8
• 作为产物：
  描述：

  N,N'-bis-Boc-S-methyl-isothiourea 、 3-甲氧基-4-(1,3-噁唑)苯胺 以 N,N-二甲基甲酰胺 为溶剂， 以100%的产率得到tert-butyl N-[N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
  参考文献：
  名称：

  A survey of cyclic replacements for the central diamide moiety of inhibitors of inosine monophosphate dehydrogenase

  摘要：

  A series of heterocyclic replacements for the central diamide moiety of 1, a potent small molecule inhibitor of inosine monophosphate dehydrogenase (IMPDH) were explored The synthesis and the structure-activity relationships (SARs), derived from in vitro studies, for these new series of inhibitors is given. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00641-8

文献信息

• US6399773B1
  申请人：——

  公开号：US6399773B1

  公开（公告）日：2002-06-04
• A survey of cyclic replacements for the central diamide moiety of inhibitors of inosine monophosphate dehydrogenase
  作者：T.G.Murali Dhar、Chunjian Liu、William J. Pitts、Junquing Guo、Scott H. Watterson、Henry Gu、Catherine A. Fleener、Katherine Rouleau、N.Z. Sherbina、Joel C. Barrish、Diane Hollenbaugh、Edwin J. Iwanowicz

  DOI：10.1016/s0960-894x(02)00641-8

  日期：2002.11

  A series of heterocyclic replacements for the central diamide moiety of 1, a potent small molecule inhibitor of inosine monophosphate dehydrogenase (IMPDH) were explored The synthesis and the structure-activity relationships (SARs), derived from in vitro studies, for these new series of inhibitors is given. (C) 2002 Elsevier Science Ltd. All rights reserved.