Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![Methyl 2-(4-(bromomethyl)phenyl)-5-fluorobenzo[d]oxazole-7-carboxylate 分子结构式](/api/mol/66621057/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- COC(=O)c1cc(F)cc2nc(-c3ccc(CBr)cc3)oc12
- InChIKey
- DDBWFZZELIRZIW-UHFFFAOYSA-N
- 分子式
- C16H11BrFNO3
- 平均分子量
- 364.16 g/mol
- 单同位素质量
- 362.99063
COMPUTED
结构计算性质
- XLogP
- 3.9
- 极性表面积
- 52.3 Ų
- 氢键供体
- 0
- 氢键受体
- 5
- 可旋转键
- 4
- 重原子
- 22
- 形式电荷
- 0
- 复杂度
- 403
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL205470DDBWFZZELIRZIW-UHFFFAOYSA-Nmethyl 2-(4-(bromomethyl)phenyl)-5-fluorobenzo[d]oxazole-7-carboxylate
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 (6/10) · 10.1039/C8SC04228D
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uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08088760B2
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uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08088760B2
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uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08088760B2
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uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08088760B2
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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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