Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![Isopropyl 5-(3,5-bistrifluoromethyl-benzylamino)-8-chloro-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate 分子结构式](/api/mol/59432446/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CC(C)OC(=O)N1CCCC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)cc21
- InChIKey
- MGCLPOYUTZJGLX-UHFFFAOYSA-N
- 分子式
- C23H23ClF6N2O2
- 平均分子量
- 508.9 g/mol
- 单同位素质量
- 508.1352246
COMPUTED
结构计算性质
- XLogP
- 6.3
- 极性表面积
- 41.6 Ų
- 氢键供体
- 1
- 氢键受体
- 9
- 可旋转键
- 5
- 重原子
- 34
- 形式电荷
- 0
- 复杂度
- 667
ALIASES
名称与别名
isopropyl 5-(3,5-bistrifluoromethyl-benzylamino)-8-chloro-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylateSCHEMBL2480202
REACTIONS
