HCID58374087

2-Bromo-1-(4-(5-(5-phenyl-4-propylisoxazol-3-yl)-1,2,4-oxadiazol-3-yl)phenyl)ethanol

2-bromo-1-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol

C22H20BrN3O3454.3 g/mol

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IDENTITY

结构与身份

标准SMILES: CCCc1c(-c2nc(-c3ccc(C(O)CBr)cc3)no2)noc1-c1ccccc1
InChIKey: SKDCZSVLJWXWPQ-UHFFFAOYSA-N
分子式: C22H20BrN3O3
平均分子量: 454.3 g/mol
单同位素质量: 453.0688

COMPUTED

结构计算性质

已同步

XLogP: 4.9
极性表面积: 85.2 Å²
氢键供体: 1
氢键受体: 6
可旋转键: 7
重原子: 29
形式电荷: 0
复杂度: 500

ALIASES

名称与别名

共 3 条

SCHEMBL1225800SKDCZSVLJWXWPQ-UHFFFAOYSA-N2-Bromo-1-(4-(5-(5-phenyl-4-propylisoxazol-3-yl)-1,2,4-oxadiazol-3-yl)phenyl)ethanol

REACTIONS

参与反应

20 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

HRID206686

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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HRID288695

Training data from https://doi.org/10.1039/C8SC04228D (8/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID298081

Training data from https://doi.org/10.1039/C8SC04228D (8/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID817377

Test data from https://doi.org/10.1039/C8SC04228D

作为反应物

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID1125772

Training data from https://doi.org/10.1039/C8SC04228D (7/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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HRID1948467

uspto-grants-2013_03

作为反应物

uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08399451B2

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HRID1948469

uspto-grants-2013_03

作为反应物

uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08399451B2

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HRID1948470

uspto-grants-2013_03

作为反应物

uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08399451B2

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