Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![2-Methyl-2-[2-methyl-4-({[2-methyl-6-(4-trifluoromethyl-phenyl)-pyridine-3-carbonyl]-amino}-methyl)-phenoxy]-propionic acid ethyl ester 分子结构式](/api/mol/67072359/svg/360x280.svg)
HCID67072359
2-Methyl-2-[2-methyl-4-({[2-methyl-6-(4-trifluoromethyl-phenyl)-pyridine-3-carbonyl]-amino}-methyl)-phenoxy]-propionic acid ethyl ester
ethyl 2-methyl-2-[2-methyl-4-[[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]methyl]phenoxy]propanoate
C28H29F3N2O4514.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)C(C)(C)Oc1ccc(CNC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
- InChIKey
- WZLRGRGCBWFECY-UHFFFAOYSA-N
- 分子式
- C28H29F3N2O4
- 平均分子量
- 514.5 g/mol
- 单同位素质量
- 514.2079419
COMPUTED
结构计算性质
- XLogP
- 5.8
- 极性表面积
- 77.5 Ų
- 氢键供体
- 1
- 氢键受体
- 8
- 可旋转键
- 9
- 重原子
- 37
- 形式电荷
- 0
- 复杂度
- 767
ALIASES
名称与别名
2-methyl-2-[2-methyl-4-({[2-methyl-6-(4-trifluoromethyl-phenyl)-pyridine-3-carbonyl]-amino}-methyl)-phenoxy]-propionic acid ethyl esterSCHEMBL1549997
REACTIONS
参与反应
uspto-grants-2006_10 · 10.6084/m9.figshare.5104873.v1 · US07115611B2
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