{4-[4-butylaminomethyl-5-(4-trifluoromethylphenyl)-isoxazole-3-ylmethylsulfanyl]-2-methyl-phenoxy}-acetic acid tert-butyl ester | 854009-49-7

• 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: {4-[4-butylaminomethyl-5-(4-trifluoromethylphenyl)-isoxazole-3-ylmethylsulfanyl]-2-methyl-phenoxy}-acetic acid tert-butyl ester
• 英文别名: Tert-butyl 2-[4-[[4-(butylaminomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate
• CAS: 854009-49-7
• 化学式: C₂₉H₃₅F₃N₂O₄S
• 分子量: 564.669
• InChiKey: YJGJNNLCCKFYMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  39
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  98.9
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  tert-butyl 2-(4-(((4-formyl-5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methyl)thio)-2-methylphenoxy)acetate 、 正丁胺 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 27.0h， 以85%的产率得到{4-[4-butylaminomethyl-5-(4-trifluoromethylphenyl)-isoxazole-3-ylmethylsulfanyl]-2-methyl-phenoxy}-acetic acid tert-butyl ester
  参考文献：
  名称：

  EP1690538

  摘要：

  公开号：

文献信息

• Isoxazole derivatives as peroxisome proliferator-activated receptors agonists
  申请人：Fukui Yoshikazu

  公开号：US20070054902A1

  公开（公告）日：2007-03-08

  A compound of formula (I): (wherein R 1 -R 10 are each independently hydrogen, halogen, optionally substituted lower alkyl or the like, X 1 is —O—, —S—, —NR 11 — (wherein R 11 is hydrogen, lower alkyl or the like), —CR 12 R 13 CO—, —(CR 12 R 13 )mO—, —O(CR 12 R 13 )m- (wherein R 12 and R 13 are each independently hydrogen or lower alkyl and m is a integer between 1 and 3) or the like, X 2 is a bond, —O—, —S—, —NR 14 — (wherein R 14 is hydrogen, lower alkyl or the like, R 14 and R 6 can be taken together with the neighboring atom to form a ring) or —CR 15 R 16 — (wherein R 15 and R 16 are each independently hydrogen or lower alkyl, R 15 and R 6 or R 10 can be taken together with the neighboring carbon atom to form a ring, R 16 and R 9 can be joined together to form a bond), X 3 is COOR 17 , C(═NR 17 )NR 18 OR 19 or the like), a pharmaceutically acceptable salt or a solvate thereof.

  化合物的化学式为（I）：（其中R1-R10各自独立地为氢，卤素，可选择性取代的低碳基或类似物，X1为—O—，—S—，—NR11—（其中R11为氢，低碳基或类似物），—CR12R13CO—，—（CR12R13）mO—，—O（CR12R13）m-（其中R12和R13各自独立地为氢或低碳基，m为1到3之间的整数）或类似物，X2为键，—O—，—S—，—NR14—（其中R14为氢，低碳基或类似物，R14和R6可以与相邻的原子结合形成环）或—CR15R16—（其中R15和R16各自独立地为氢或低碳基，R15和R6或R10可以与相邻的碳原子结合形成环，R16和R9可以结合在一起形成键），X3为COOR17，C（═NR17）NR18OR19或类似物），其药学上可接受的盐或溶剂化物。
• ISOXAZOLE DERIVATIVE HAVING AGONISTIC ACTIVITY AGAINST PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR
  申请人：SHIONOGI & CO., LTD.

  公开号：EP1690538A1

  公开（公告）日：2006-08-16

  A compound of formula (I) : (wherein R1-R10 are each independently hydrogen, halogen, optionally substituted lower alkyl or the like, X1 is -O-, -S-, -NR11- (wherein R11 is hydrogen, lower alkyl or the like), -CR12R13CO-, -(CR12R13)mO-, -O(CR12R13)m- (wherein R12 and R13 are each independently hydrogen or lower alkyl and m is a integer between 1 and 3) or the like, X2 is a bond, -O-, -S-, -NR14- (wherein R14 is hydrogen, lower alkyl or the like, R14 and R6 can be taken together with the neighboring atom to form a ring) or -CR15R16-(wherein R15 and R16 are each independently hydrogen or lower alkyl, R15 and R6 or R10 can be taken together with the neighboring carbon atom to form a ring, R16 and R9 can be joined together to form a bond), X3 is COOR17, C( = NR17)NR18OR19 or the like), a pharmaceutically acceptable salt or a solvate thereof.

  式 (I) 的化合物： 其中 R1-R10各自独立地为氢、卤素、任选取代的低级烷基或类似物，X1为-O-、-S-、-NR11-（其中R11为氢、低级烷基或类似物）、-CR12R13CO-、-(CR12R13)mO-、-O(CR12R13)m-（其中R12和R13各自独立地为氢或低级烷基，m为1至3之间的整数）或类似物、 X2 是键、-O-、-S-、-NR14-（其中 R14 是氢、低级烷基或类似物，R14 和 R6 可与邻近原子一起形成环）或-CR15R16-（其中 R15 和 R16 各自独立地是氢或低级烷基、R15和R6或R10可与邻近的碳原子结合形成环，R16和R9可结合形成键），X3为COOR17、C( = NR17)NR18OR19或类似物），其药学上可接受的盐或溶液。
• EP1690538
  申请人：——

  公开号：——

  公开（公告）日：——