6-((3-butyl-5-methyl-isoxazol-4-yl)methoxy)-nicotinic acid methyl ester | 1253975-73-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 6-((3-butyl-5-methyl-isoxazol-4-yl)methoxy)-nicotinic acid methyl ester
• 英文别名: 6-(3-Butyl-5-methyl-isoxazol-4-ylmethoxy)-nicotinic acid methyl ester；methyl 6-[(3-butyl-5-methyl-1,2-oxazol-4-yl)methoxy]pyridine-3-carboxylate
• CAS: 1253975-73-3
• 化学式: C₁₆H₂₀N₂O₄
• 分子量: 304.346
• InChiKey: XLTWXXGOAQWXSE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  22
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  74.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  6-((3-butyl-5-methyl-isoxazol-4-yl)methoxy)-nicotinic acid methyl ester 在 lithium hydroxide monohydrate 、 水 、 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 5.0h， 以76%的产率得到6-(3-butyl-5-methyl-isoxazol-4-ylmethoxy)-nicotinic acid
  参考文献：
  名称：

  [EN] ISOXAZOLE-PYRIDINE DERIVATIVES AS GABA MODULATORS
  [FR] DÉRIVÉS D'ISOXAZOLE-PYRIDINE EN TANT QUE MODULATEURS DE GABA

  摘要：

  本发明涉及具有以下式（I）的新异恶唑衍生物，其中X、R1、R2、R3和R4如本文所述，以及其药学上可接受的盐和酯。本发明的活性化合物具有对GABA A α5受体的亲和力和选择性。此外，本发明涉及制备具有式（I）的活性化合物、含有它们的药物组合物以及它们作为药物的用途。

  公开号：

  WO2010127978A1

文献信息

• [EN] ISOXAZOLE-PYRIDINE DERIVATIVES AS GABA MODULATORS<br/>[FR] DÉRIVÉS D'ISOXAZOLE-PYRIDINE EN TANT QUE MODULATEURS DE GABA
  申请人：HOFFMANN LA ROCHE

  公开号：WO2010127978A1

  公开（公告）日：2010-11-11

  The present invention is concerned with novel isoxazole derivatives of formula (I) wherein X, R1, R2, R3 and R4 are as described herein, as well as pharmaceutically acceptable salts and esters thereof. The active compounds of the present invention have affinity and selectivity for GABA A α5 receptor. Further the present invention is concerned with the manufacture of the active compounds of formula (I), pharmaceutical compositions containing them and their use as medicaments.

  本发明涉及具有以下式（I）的新异恶唑衍生物，其中X、R1、R2、R3和R4如本文所述，以及其药学上可接受的盐和酯。本发明的活性化合物具有对GABA A α5受体的亲和力和选择性。此外，本发明涉及制备具有式（I）的活性化合物、含有它们的药物组合物以及它们作为药物的用途。
• ISOXAZOLES
  申请人：Jakob-Roetne Roland

  公开号：US20100280019A1

  公开（公告）日：2010-11-04

  The present invention is concerned with novel isoxazole derivatives of formula I wherein X, R 1 , R 2 , R 3 , R 4 and R 5 are as described herein, as well as pharmaceutically acceptable salts and esters thereof. The active compounds of the present invention have affinity and selectivity for GABA A α5 receptor. Further the present invention is concerned with the manufacture of the active compounds of formula I, pharmaceutical compositions containing them and their use as pharmaceuticals.

  本发明涉及公式I的新型异噁唑衍生物，其中X、R1、R2、R3、R4和R5如本文所述，以及其药学上可接受的盐和酯。本发明的活性化合物具有亲和力和选择性GABA A α5受体。进一步，本发明涉及公式I的活性化合物的制造，含有它们的制药组合物以及它们作为药物的使用。
• PYRIDINES
  申请人：Buettelmann Bernd

  公开号：US20100286117A1

  公开（公告）日：2010-11-11

  The present invention is concerned with novel isoxazoles of formula I wherein X, R 1 , R 2 , R 3 and R 4 are as described herein, as well as pharmaceutically acceptable salts and esters thereof. The active compounds of the present invention have affinity and selectivity for GABA A α5 receptor. Further the present invention is concerned with the manufacture of the active compounds of formula I, pharmaceutical compositions containing them and their use as therapeutics.

  本发明涉及公式I的新型异噁唑，其中X，R1，R2，R3和R4如本文所述，以及其药学上可接受的盐和酯。本发明的活性化合物具有对GABA A α5受体的亲和力和选择性。此外，本发明还涉及制造公式I的活性化合物，含有它们的药物组合物以及它们作为治疗药物的用途。
• Isoxazoles
  申请人：Hoffmann-La Roche Inc.

  公开号：US08227461B2

  公开（公告）日：2012-07-24

  The present invention is concerned with novel isoxazole derivatives of formula I wherein X, R1, R2, R3, R4 and R5 are as described herein, as well as pharmaceutically acceptable salts and esters thereof. The active compounds of the present invention have affinity and selectivity for GABA A α5 receptor. Further the present invention is concerned with the manufacture of the active compounds of formula I, pharmaceutical compositions containing them and their use as pharmaceuticals.

  本发明涉及公式I的新型异唑啉衍生物，其中X、R1、R2、R3、R4和R5如本文所述，以及其药学上可接受的盐和酯。本发明的活性化合物具有亲和力和选择性为GABA A α5受体。此外，本发明涉及制造公式I的活性化合物、包含它们的制药组合物以及它们作为药物的用途。
• Pyridines
  申请人：Buettelmann Bernd

  公开号：US08357703B2

  公开（公告）日：2013-01-22

  The present invention is concerned with novel isoxazoles of formula I wherein X, R1, R2, R3 and R4 are as described herein, as well as pharmaceutically acceptable salts and esters thereof. The active compounds of the present invention have affinity and selectivity for GABA A α5 receptor. Further the present invention is concerned with the manufacture of the active compounds of formula I, pharmaceutical compositions containing them and their use as therapeutics.

  本发明涉及公式I的新型异恶唑，其中X，R1，R2，R3和R4如本文所述，以及其药学上可接受的盐和酯。本发明的活性化合物对GABA A α5受体具有亲和力和选择性。此外，本发明涉及制备公式I的活性化合物，包含它们的制药组合物以及它们作为治疗剂的用途。