methyl 3-(2,6-dimethoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate | 1424394-79-5

• 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: methyl 3-(2,6-dimethoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
• CAS: 1424394-79-5
• 化学式: C₁₄H₁₇NO₅
• 分子量: 279.293
• InChiKey: ZRHFQWCDRSYIGL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl 3-(2,6-dimethoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate 在 N-甲基吗啉 、 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-2-{[3-(2,6-dimethoxy-phenyl)-5-methyl-4,5-dihydro-isoxazole-5-carbonyl]-amino}-propionic acid
  参考文献：
  名称：

  Synthesis and evaluation of 4,5-dihydro-5-methylisoxazolin-5-carboxamide derivatives as VLA-4 antagonists

  摘要：

  A novel set of compounds containing a 4,5-dihydro-5-methylisoxazoline have been successfully designed as VLA-4 receptor antagonists. Compound (14p) had a high receptor binding affinity of 4 nM and also found to be metabolically stable in vitro. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.043
• 作为产物：
  描述：

  2,6-二甲氧基苯甲醛 在 sodium hypochlorite 、 盐酸羟胺 、 sodium acetate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 methyl 3-(2,6-dimethoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
  参考文献：
  名称：

  Synthesis and evaluation of 4,5-dihydro-5-methylisoxazolin-5-carboxamide derivatives as VLA-4 antagonists

  摘要：

  A novel set of compounds containing a 4,5-dihydro-5-methylisoxazoline have been successfully designed as VLA-4 receptor antagonists. Compound (14p) had a high receptor binding affinity of 4 nM and also found to be metabolically stable in vitro. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.043