3-(4-(2-(2-methylpropoxy)ethoxy)phenoxy)-1,2-epoxypropane | 88017-06-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-(4-(2-(2-methylpropoxy)ethoxy)phenoxy)-1,2-epoxypropane
• 英文别名: Oxirane, [[4-[2-(2-methylpropoxy)ethoxy]phenoxy]methyl]-；2-[[4-[2-(2-methylpropoxy)ethoxy]phenoxy]methyl]oxirane
• CAS: 88017-06-5
• 化学式: C₁₅H₂₂O₄
• 分子量: 266.337
• InChiKey: AHRSYVWBGGNSDK-UHFFFAOYSA-N

物化性质

• 沸点：
  381.1±22.0 °C(Predicted)
• 密度：
  1.078±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  19
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  40.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(2-氨基乙基)-1,1-二甲基脲 、 3-(4-(2-(2-methylpropoxy)ethoxy)phenoxy)-1,2-epoxypropane 在 乙酸乙酯 、 水 作用下， 以 异丙醇 为溶剂， 生成 N,N-dimethyl-N'-(2-((2-hydroxy-3-(4-(2-(2-methylpropoxy)ethoxy)phenoxy)propyl)amino)ethyl)urea
  参考文献：
  名称：

  Para-substituted 3-phenoxy-1-carbonylamino-alkylamino-propanol

  摘要：

  揭示了具有β受体阻滞性质的化合物，其化学式为##STR1##。

  公开号：

  US04636501A1
• 作为产物：
  描述：

  4-苄氧基苯酚 在 palladium on activated charcoal 氢氧化钾 、 氢气 、 potassium carbonate 、 sodium iodide 作用下， 以 乙醇 、 丙酮 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 48.0h， 生成 3-(4-(2-(2-methylpropoxy)ethoxy)phenoxy)-1,2-epoxypropane
  参考文献：
  名称：

  β1- and β2-Adrenoceptor antagonist activity of a series of para-substituted N-isopropylphenoxypropanolamines

  摘要：

  To further explore the structure-activity relationships of beta-adrenoceptor (beta-AR) antagonists, a series of 25 para-substituted N-isopropylphenoxy-propanolamines were synthesised, nine of which are new compounds. All have been examined for their ability to antagonise beta(1)-ARs in rat atria and beta(2)-ARs in rat trachea. Substitution in the para-position of the phenyl ring is thought to confer B-3-specificity and the selectivity of these compounds for the beta(1)-AR ranges from 1.5-234. None of the compounds tested were selective for the beta(2)-AR. Of the 25 compounds studied, 22 had reasonable (pA(2) > 7) potencies for the rat beta(1)-AR. Only compound I displayed reasonable (pA(2) > 7) potency for the rat beta(2)-AR. Twenty two compounds were used as the training set for comparative molecular field analysis (CoMFA) of antagonist potency (pA(2)) at the rat beta(1)- and beta(2)-ARs. The inclusion of a number of additional physical characteristics improved the QSAR analysis over models derived solely using the CoMFA electrostatic and steric fields. The final models predicted the beta(1)- and beta(2)-AR potency of the compounds in the training set with high accuracy (r(2) = 0.93 and 0.86 respectively). The final beta(1)-AR model predicted the beta(1)-potencies of two out of the three test compounds, not included in the training set, with residual pA(2) values < -0.14, whereas the test compounds were not as well predicted by our final beta(2)-AR model (residual pA(2) values < -0.38). (C) 1999 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(99)00114-2

文献信息

• Para-substituted 3-phenoxy-1-carbonylaminoalkylamino-propan-2-ols having beta receptor blocking properties
  申请人：Aktiebolaget Hässle

  公开号：EP0085286A1

  公开（公告）日：1983-08-10

  New compounds of the formula or a pharmaceutically acceptable salt thereof, in which formula R1 is H, a straight or branched alkyl group containing 1-5 carbon atoms, a cycloalkyl group containing 3-6 carbon atoms, or a cycloalkylalkyl group containing 4-6 carbon atoms; R2 is H, Cl, Br or F; n is 2, 3, or 4; R" and R12, which are the same or different, are H, an alkyl group containing 1-4 carbon atoms, a hydroxyalkyl group containing 1-4 carbon atoms, an alkoxyalkyl group containing 2-4 carbon atoms in total, or R11 and R12 together with the adjacent nitrogen atom form a morpholino group, are described, as well as methods for their preparation, pharmaceutical preparations thereof and methods of treatment employing the same. The compounds are potent β1-selective adrenoceptor blockers having a degree of intrinsic activity.

  式中的新化合物 或其药学上可接受的盐，其中式中 R1 是 H、含 1-5 个碳原子的直链或支链烷基、含 3-6 个碳原子的环烷基或含 4-6 个碳原子的环烷基；R2 是 H、Cl、Br 或 F；n 是 2、3 或 4；R "和 R12（相同或不同）是 H、含 1-4 个碳原子的烷基、含 1-4 个碳原子的羟烷基、共含 2-4 个碳原子的烷氧基烷基，或者 R11 和 R12 与相邻的氮原子一起形成吗啉基，本文描述了这些化合物及其制备方法、药物制剂和使用这些化合物的治疗方法。这些化合物是具有一定内在活性的强效β1选择性肾上腺素受体阻断剂。
• US4636501A
  申请人：——

  公开号：US4636501A

  公开（公告）日：1987-01-13
• β1- and β2-Adrenoceptor antagonist activity of a series of para-substituted N-isopropylphenoxypropanolamines
  作者：Simon N Louis、Tracy L Nero、Dimitri Iakovidis、Felicia M Colagrande、Graham P Jackman、William J Louis

  DOI：10.1016/s0223-5234(99)00114-2

  日期：1999.11

  To further explore the structure-activity relationships of beta-adrenoceptor (beta-AR) antagonists, a series of 25 para-substituted N-isopropylphenoxy-propanolamines were synthesised, nine of which are new compounds. All have been examined for their ability to antagonise beta(1)-ARs in rat atria and beta(2)-ARs in rat trachea. Substitution in the para-position of the phenyl ring is thought to confer B-3-specificity and the selectivity of these compounds for the beta(1)-AR ranges from 1.5-234. None of the compounds tested were selective for the beta(2)-AR. Of the 25 compounds studied, 22 had reasonable (pA(2) > 7) potencies for the rat beta(1)-AR. Only compound I displayed reasonable (pA(2) > 7) potency for the rat beta(2)-AR. Twenty two compounds were used as the training set for comparative molecular field analysis (CoMFA) of antagonist potency (pA(2)) at the rat beta(1)- and beta(2)-ARs. The inclusion of a number of additional physical characteristics improved the QSAR analysis over models derived solely using the CoMFA electrostatic and steric fields. The final models predicted the beta(1)- and beta(2)-AR potency of the compounds in the training set with high accuracy (r(2) = 0.93 and 0.86 respectively). The final beta(1)-AR model predicted the beta(1)-potencies of two out of the three test compounds, not included in the training set, with residual pA(2) values < -0.14, whereas the test compounds were not as well predicted by our final beta(2)-AR model (residual pA(2) values < -0.38). (C) 1999 Editions scientifiques et medicales Elsevier SAS.
• Para-substituted 3-phenoxy-1-carbonylamino-alkylamino-propanol
  申请人：Aktiebolaget Hassle

  公开号：US04636501A1

  公开（公告）日：1987-01-13

  Compounds of the formula ##STR1## having beta receptor blocking properties, are disclosed.

  揭示了具有β受体阻滞特性的化合物的结构式为##STR1##