Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![[8-Chloro-4-methyl-2-oxo-3-(4-pyrazol-1-ylbenzyl)-1,2-dihydroquinolin-5-yloxy]acetic acid methyl ester 分子结构式](/api/mol/67459078/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- COC(=O)COc1ccc(Cl)c2[nH]c(=O)c(Cc3ccc(-n4cccn4)cc3)c(C)c12
- InChIKey
- XYWZQLNSJMKBNJ-UHFFFAOYSA-N
- 分子式
- C23H20ClN3O4
- 平均分子量
- 437.9 g/mol
- 单同位素质量
- 437.1142338
COMPUTED
结构计算性质
- XLogP
- 3.7
- 极性表面积
- 82.5 Ų
- 氢键供体
- 1
- 氢键受体
- 5
- 可旋转键
- 7
- 重原子
- 31
- 形式电荷
- 0
- 复杂度
- 707
ALIASES
名称与别名
SCHEMBL2576335XYWZQLNSJMKBNJ-UHFFFAOYSA-N[8-chloro-4-methyl-2-oxo-3-(4-pyrazol-1-ylbenzyl)-1,2-dihydroquinolin-5-yloxy]acetic acid methyl ester
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
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uspto-grants-2012_05 · 10.6084/m9.figshare.5104873.v1 · US08173812B2
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uspto-grants-2012_05 · 10.6084/m9.figshare.5104873.v1 · US08173812B2
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uspto-grants-2012_05 · 10.6084/m9.figshare.5104873.v1 · US08173812B2
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uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08394830B2
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uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08394830B2
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