HCID73887010

4-[4-[5-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

C27H25F3N4O3S542.6 g/mol

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IDENTITY

结构与身份

标准SMILES: CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: XSRKBFUVSRRJDX-UHFFFAOYSA-N
分子式: C27H25F3N4O3S
平均分子量: 542.6 g/mol
单同位素质量: 542.15994633

COMPUTED

结构计算性质

已同步

XLogP: 4.2
极性表面积: 118 Å²
氢键供体: 1
氢键受体: 10
可旋转键: 9
重原子: 38
形式电荷: 0
复杂度: 868

ALIASES

名称与别名

共 2 条

SCHEMBL5982957SCHEMBL5982961

REACTIONS

参与反应

13 条

HRID 201589 反应方程式

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

HRID 286817 反应方程式

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

HRID 694398 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

HRID 940466 反应方程式

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

HRID 1137949 反应方程式

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

HRID 1575334 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

HRID 2134705 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D

HRID 2311015 反应方程式

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