5-(3-异氰酸苯基)-3-甲基-1,2,4-恶二唑 | 926921-56-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-(3-异氰酸苯基)-3-甲基-1,2,4-恶二唑
• 英文名称: 5-(3-Isocyanatophenyl)-3-methyl-1,2,4-oxadiazole
• CAS: 926921-56-4
• 化学式: C₁₀H₇N₃O₂
• mdl: MFCD09817469
• 分子量: 201.184
• InChiKey: UZRLVBQAYJHVPO-UHFFFAOYSA-N

物化性质

• 熔点：
  69-70.5°C

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  68.4
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  4-(2-chlorophenoxy)piperidine hydrochloride 、 5-(3-异氰酸苯基)-3-甲基-1,2,4-恶二唑 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 0.5h， 生成 4-(2-chlorophenoxy)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidine-1-carboxamide
  参考文献：
  名称：

  Discovery of piperidine-aryl urea-based stearoyl-CoA desaturase 1 inhibitors

  摘要：

  A series of structurally novel stearoyl-CoA desaturase1 (SCD1) inhibitors has been identified via molecular scaffold manipulation. Preliminary structure-activity relationship (SAR) studies led to the discovery of potent, and orally bioavailable piperidine-aryl urea-based SCD1 inhibitors. 4-(2-Chlorophenoxy)-N-[3-(methyl carbamoyl)phenyl]piperidine-1-carboxamide 4c exhibited robust in vivo activity with dose-dependent desaturation index lowering effects. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.088
• 作为产物：
  描述：

  三光气 、 3-(3-甲基-1,2,4-氧杂二唑-5-基)苯胺 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 0.03h， 生成 5-(3-异氰酸苯基)-3-甲基-1,2,4-恶二唑
  参考文献：
  名称：

  Discovery of piperidine-aryl urea-based stearoyl-CoA desaturase 1 inhibitors

  摘要：

  A series of structurally novel stearoyl-CoA desaturase1 (SCD1) inhibitors has been identified via molecular scaffold manipulation. Preliminary structure-activity relationship (SAR) studies led to the discovery of potent, and orally bioavailable piperidine-aryl urea-based SCD1 inhibitors. 4-(2-Chlorophenoxy)-N-[3-(methyl carbamoyl)phenyl]piperidine-1-carboxamide 4c exhibited robust in vivo activity with dose-dependent desaturation index lowering effects. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.088

文献信息

• Discovery of piperidine-aryl urea-based stearoyl-CoA desaturase 1 inhibitors
  作者：Zhili Xin、Hongyu Zhao、Michael D. Serby、Bo Liu、Mei Liu、Bruce G. Szczepankiewicz、Lissa T.J. Nelson、Harriet T. Smith、Tom S. Suhar、Rich S. Janis、Ning Cao、Heidi S. Camp、Christine A. Collins、Hing L. Sham、Teresa K. Surowy、Gang Liu

  DOI：10.1016/j.bmcl.2008.06.088

  日期：2008.8

  A series of structurally novel stearoyl-CoA desaturase1 (SCD1) inhibitors has been identified via molecular scaffold manipulation. Preliminary structure-activity relationship (SAR) studies led to the discovery of potent, and orally bioavailable piperidine-aryl urea-based SCD1 inhibitors. 4-(2-Chlorophenoxy)-N-[3-(methyl carbamoyl)phenyl]piperidine-1-carboxamide 4c exhibited robust in vivo activity with dose-dependent desaturation index lowering effects. (c) 2008 Elsevier Ltd. All rights reserved.