Methyl 4-((3-(4-Phenylphenoxy)propylsulfanyl)methyl)-tetrahydropyran-4-carboxylate

• 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 4-((3-(4-Phenylphenoxy)propylsulfanyl)methyl)-tetrahydropyran-4-carboxylate
• 英文别名: Methyl 4-[3-(4-phenylphenoxy)propylsulfanylmethyl]oxane-4-carboxylate
• 化学式: C₂₃H₂₈O₄S
• 分子量: 400.539
• InChiKey: HBUJFOFCCHKHLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  28
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  70.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  对羟基联苯 生成 Methyl 4-((3-(4-Phenylphenoxy)propylsulfanyl)methyl)-tetrahydropyran-4-carboxylate
  参考文献：
  名称：

  Hydroxamic and carboxylic acid derivatives

  摘要：

  具有治疗用途的化合物的公式为(I)B—X—(CH2)n—CR2R3—CR4R5—COY  (I)其中n=0-1；X为S(O)0-2；Y为OR1或NHOH；R2和R4独立地为H或从C1-6烷基、C2-6烯基、芳基、C1-6烷基-芳基、杂环芳基、C1-6烷基-杂环芳基、杂环烷基、C1-6烷基-杂环烷基、环烷基和C1-6烷基-环烷基中选择的（可选地用R10取代的）基团；而且R1、R3和R5独立地为H或C1-6烷基，前提是R2、R3、R4和R5中不超过两个为H；或CR2R3、CR4R5和CR2—CR4中的任何一个为杂环烷基或杂环烷基环，可选地用R10或从C1-6烷基、芳基、C1-6烷基-芳基、杂环芳基和C1-6烷基-杂环芳基中选择的（可选地用R10取代的）基团取代；B为通过碳与X键合的杂环烷基（可选地用R6或R7取代）、或C1-6烷基-杂环烷基（可选地用R6或R7取代）、或从C1-8烷基、C2-6烯基和C2-6炔基中选择的（用R6取代的）基团；R6为N(R7)2、OR7、COR7、C(═NOR9)R7、NR7R8、S(O)0-2R9或SO2N(R7)2；R7为H或从C1-6烷基、芳基、C1-6烷基-芳基、杂环芳基、C1-6烷基-杂环芳基、环烷基、C1-6烷基-环烷基、杂环烷基和C1-6烷基-杂环烷基中选择的基团，其中所述基团可选地用R9、COR9、SO0-2R9、CO2R9、OR9、CONR1R9、NR1R9、卤素、CN、SO2NR1R9或NO2取代，并且对于每种情况的N(R7)2，R7基团相同或不同，或N(R7)2为可选地用R9、COR9、SO0-2R9、CO2R9、OR9、CONR1R9、NR1R9、NR1R9卤素、CN、SO2NR1R9或NO2取代的杂环烷基，R8为COR7、CON(R7)2、CO2R9或SO2R9；R9为C1-6烷基、芳基、C1-6烷基-芳基、杂环芳基或C1-6烷基-杂环芳基；R10为OR7、COR7、CO2R1、CON(R7)2、NR7R8、S(O)0-2R9、SO2N(R7)2、CN、卤素或环亚咪唑基（可选地用R1取代）；以及其盐、溶剂化合物、水合物、N-氧化物、保护氨基、保护羧基和保护羟胺酸衍生物。

  公开号：

  US06680338B2

文献信息

• HYDROXAMIC AND CARBOXYLIC ACID DERIVATIVES
  申请人：——

  公开号：US20030236416A1

  公开（公告）日：2003-12-25

  Compounds having therapeutic utility are of formula (I) B—X—(CH 2 ) n —CR 2 R 3 —CR 4 R 5 —COY  (I) wherein n = 0 - 1; X is S(O) 0-2 , Y is OR 1 or NHOH; R 2 and R 4 are independently H or a group (optionally substituted with R 10 ) selected from C 1-6 alkyl, C 2-6 alkenyl, aryl, C 1-6 alkyl-aryl, heteroaryl, C 1-6 alkyl-heteroaryl, heterocycloalkyl, C 1-6 alkyl-heterocycloalkyl, cycloalkyl and C 1-6 alkyl-cycloalkyl; and R 1 , R 3 and R 5 are independently H or C 1-6 alkyl; provided that not more than two of R 2 , R 3 , R 4 and R 5 are H; or any of CR 2 R 3 , CR 4 R 5 and CR 2 —CR 4 is a cycloalkyl or heterocycloalkyl ring optionally substituted with R 10 or a group (optionally substituted with R 10 ) selected from C 1-6 alkyl, aryl, C 1-6 alkyl-aryl, heteroaryl and C 1-6 alkyl-heteroaryl; B is heterocycloalkyl (optionally substituted by R 6 or R 7 ) bonded through carbon to X, or C 1-6 alkyl-heterocycloalkyl (optionally substituted with R 6 or R 7 ), or a group (substituted with R 6 ) selected from C 1-8 alkyl, C 2-6 alkenyl and C 2-6 alkynyl; R 6 is N(R 7 ) 2 , OR 7 , COR 7 , C(=NOR 9 )R 7 , NR 7 R 8 , S(O) 0-2 R 9 or SO 2 N(R 7 ) 2 ; R 7 is H or a group selected from C 1-6 alkyl, aryl, C 1-6 alkyl-aryl, heteroaryl, C 1-6 alkyl-heteroaryl, cycloalkyl, C 1-6 alkyl-cycloalkyl, heterocycloalkyl and C 1-6 alkyl-heterocycloalkyl, wherein said group is optionally substituted with R 9 , COR 9 , SO 0-2 R 9 , CO 2 R 9 , OR 9 , CONR 1 R 9 , NR 1 R 9 , halogen, CN, SO 2 NR 1 R 9 or NO 2 , and for each case of N(R 7 ) 2 the R 7 groups are the same or different or N(R 7 ) 2 is heterocycloalkyl optionally substituted with R 9 , COR 9 , SO 0-2 R 9 , CO 2 R 9 , OR 9 , CONR 1 R 9 , NR 1 R 9 , halogen, CN, SO 2 NR 1 R 9 or NO 2 ; R 8 is COR 7 , CON(R 7 ) 2 , CO 2 R 9 or SO 2 R 9 ; R 9 is C 1-6 alkyl, aryl, C 1-6 alkyl-aryl, heteroaryl or C 1-6 alkyl-heteroaryl; and R 10 is OR 7 , COR 7 , CO 2 R 1 , CON(R 7 ) 2 , NR 7 R 8 , S(O) 0-2 R 9 , SO 2 N(R 7 ) 2 , CN, halogen or cycloimidyl (optionally substituted with R 1 ); and the salts, solvates, hydrates, N-oxides, protected amino, protected carboxy and protected hydroxamic acid derivatives thereof.

  具有治疗效用的化合物的公式为(I)B—X—(CH2)n—CR2R3—CR4R5—COY  (I)，其中n为0-1；X为S(O)0-2，Y为OR1或NHOH；R2和R4独立地为H或从C1-6烷基、C2-6烯基、芳基、C1-6烷基芳基、杂芳基、C1-6烷基杂芳基、杂环烷基、C1-6烷基杂环烷基、环烷基和C1-6烷基环烷基中选择的（可选地用R10取代的）基团；R1、R3和R5独立地为H或C1-6烷基；但不得超过两个R2、R3、R4和R5为H；或CR2R3、CR4R5和CR2—CR4中的任何一个为杂环烷基或杂环烷基环，可选地用R10取代，或从C1-6烷基、芳基、C1-6烷基芳基、杂芳基和C1-6烷基杂芳基中选择的（可选地用R10取代的）基团；B为通过碳与X相连的杂环烷基（可选地用R6或R7取代），或C1-6烷基杂环烷基（可选地用R6或R7取代），或从C1-8烷基、C2-6烯基和C2-6炔基中选择的（用R6取代的）基团；R6为N(R7)2、OR7、COR7、C(=NOR9)R7、NR7R8、S(O)0-2R9或SO2N(R7)2；R7为H或从C1-6烷基、芳基、C1-6烷基芳基、杂芳基、C1-6烷基杂芳基、环烷基、C1-6烷基环烷基、杂环烷基和C1-6烷基杂环烷基中选择的基团，其中所述基团可选地用R9、COR9、SO0-2R9、CO2R9、OR9、CONR1R9、NR1R9、卤素、CN、SO2NR1R9或NO2取代，对于每种情况的N(R7)2，R7基团相同或不同，或N(R7)2为可选地用R9、COR9、SO0-2R9、CO2R9、OR9、CONR1R9、NR1R9、卤素、CN、SO2NR1R9或 取代的杂环烷基；R8为COR7、CON(R7)2、CO2R9或SO2R9；R9为C1-6烷基、芳基、C1-6烷基芳基、杂芳基或C1-6烷基杂芳基；R10为OR7、COR7、CO2R1、CON(R7)2、NR7R8、S(O)0-2R9、SO2N(R7)2、CN、卤素或环亚咪唑基（可选地用R1取代）；及其盐、溶剂化合物、水合物、N-氧化物、保护氨基、保护羧基和保护羟胺衍生物。
• Cellobiose octanonanoate
  申请人：UNILEVER PLC

  公开号：EP1199311A1

  公开（公告）日：2002-04-24

  Cellobiose esters and particularly α cellobiose octanonanoate has been found able to structure water-immiscible liquids well, and in particular can produce clear structured emulsions. However, such emulsions tend to lose clarity or structural strength during storage. Deviating from α-cellobiose octanonanoate can result in impaired clarity and/or impaired hardness of emulsion sticks. However, acylated cellobiose which contains acyl substituents of formula -O-CO-R in which R represents an n-octyl residue and the percentage Y of the nonanoate acyl substituent -O-CO-R at the anomeric carbon is at least 60% and the percentage A of α anomer is greater than the β anomer and not higher than A = 74.5 + 0.2Y when Y is up to 92% and not higher than A = 161 -0.74Y when Y is greater than 92% offers the production of sticks combining structurant stability with product clarity and hardness.

  研究发现，纤维生物糖酯，尤其是 α 纤维生物糖辛壬酸酯，能够很好地构造水不相溶液体，特别是能产生结构清晰的乳液。然而，这种乳液在储存过程中往往会失去透明度或结构强度。偏离α-纤维素辛壬酸酯会导致乳液粘稠度和/或硬度下降。 然而，酰化纤维素含有式 -O-CO-R 的酰基取代基，其中 R 代表正辛基残基，壬酸酰基取代基 -O-CO-R 在异构碳上的百分比 Y 至少为 60%，且 α 异构体的百分比 A 大于 β 异构体，且不高于 A = 74.当 Y 高达 92% 时，5 + 0.2Y；当 Y 高于 92% 时，不高于 A = 161 -0.74Y。
• Esters
  申请人：Unilever Home & Personal Care USA, Division of Conopco Inc.

  公开号：US20020076385A1

  公开（公告）日：2002-06-20

  Cellobiose esters and particularly &agr; cellobiose octanonanoate has been found able to structure water-immiscible liquids well, and in particular can produce clear structured emulsions. However, such emulsions tend to lose clarity or structural strength during storage. Deviating from &agr;-cellobiose octanonanoate can result in impaired clarity and/or impaired hardness of emulsion sticks. However, acylated cellobiose which contains acyl substituents of formula —O—CO—R in which R represents an n-octyl residue and the percentage Y of the nonanoate acyl substituent —O—CO—R at the anomeric carbon is at least 60% and the percentage A of &agr; anomer is greater than the anomer and not higher than A=74.5 +0.2Y when Y is up to 92% and not higher than A=161−0.74Y when Y is greater than 92% offers the production of sticks combining structurant stability with product clarity and hardness.

  研究发现，纤维生物糖酯，尤其是辛壬酸纤维生物糖酯，能够很好地构造水不相溶液体，特别是能够产生结构清晰的乳液。然而，这种乳液在储存过程中往往会失去透明度或结构强度。偏离丙烯酸纤维素辛壬酸酯会导致乳剂的透明度降低和/或硬度下降。 然而，含有式 -O-CO-R 的酰基取代基的酰化纤维生物糖，其中 R 代表正辛基残基，且壬酸酰基取代基 -O-CO-R 在异构碳上的百分比 Y 至少为 60%，&agr;异构体的百分比 A 大于异构体且不高于 A=74.5 +0.2Y（当 Y 达 92%时）和不高于 A=161-0.74Y（当 Y 大于 92%时）可生产出兼具结构稳定、产品透明度和硬度的棒材。
• US6680048B2
  申请人：——

  公开号：US6680048B2

  公开（公告）日：2004-01-20
• US6680338B2
  申请人：——

  公开号：US6680338B2

  公开（公告）日：2004-01-20