Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![5-{5-[2-Ethyl-3-(2-oxoethyl)phenyl]-1,3-thiazol-2-yl}-2-[(1-methylethyl)oxy]benzonitrile 分子结构式](/api/mol/86659008/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCc1c(CC=O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
- InChIKey
- OLUADFSFILPHGI-UHFFFAOYSA-N
- 分子式
- C23H22N2O2S
- 平均分子量
- 390.5 g/mol
- 单同位素质量
- 390.14019912
COMPUTED
结构计算性质
- XLogP
- 5
- 极性表面积
- 91.2 Ų
- 氢键供体
- 0
- 氢键受体
- 5
- 可旋转键
- 7
- 重原子
- 28
- 形式电荷
- 0
- 复杂度
- 560
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL1293234OLUADFSFILPHGI-UHFFFAOYSA-N5-{5-[2-ethyl-3-(2-oxoethyl)phenyl]-1,3-thiazol-2-yl}-2-[(1-methylethyl)oxy]benzonitrile
REACTIONS
相关反应
Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
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uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08389508B2
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uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08389508B2
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uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08389508B2
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uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08389508B2
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Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D
查看