Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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HCID59003128
Isopropyl 5-[Acetyl-(3,5-bis-trifluoromethyl-benzyl)-amino]-7,9-dimethyl-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylate
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
C27H30F6N2O3544.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2c(C)cc(C)cc21
- InChIKey
- JMULAZAOVABYON-UHFFFAOYSA-N
- 分子式
- C27H30F6N2O3
- 平均分子量
- 544.5 g/mol
- 单同位素质量
- 544.2160618
COMPUTED
结构计算性质
- XLogP
- 6.3
- 极性表面积
- 49.9 Ų
- 氢键供体
- 0
- 氢键受体
- 9
- 可旋转键
- 5
- 重原子
- 38
- 形式电荷
- 0
- 复杂度
- 811
ALIASES
名称与别名
Isopropyl 5-[Acetyl-(3,5-bis-trifluoromethyl-benzyl)-amino]-7,9-dimethyl-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylateSCHEMBL3533765
REACTIONS
参与反应
uspto-grants-2010_07 · 10.6084/m9.figshare.5104873.v1 · US07749992B2
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