Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
查看![7-[4-(2-butoxyethoxy)phenyl]-1-isopentyl-N-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide 分子结构式](/api/mol/3009410/svg/360x280.svg)
HCID3009410
7-[4-(2-butoxyethoxy)phenyl]-1-isopentyl-N-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
7-[4-(2-butoxyethoxy)phenyl]-1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
C41H55N3O4653.9 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3CCC(C)C)cc1
- InChIKey
- PKUDLPRCDFLZTK-UHFFFAOYSA-N
- 分子式
- C41H55N3O4
- 平均分子量
- 653.9 g/mol
- 单同位素质量
- 653.41925724
COMPUTED
结构计算性质
- XLogP
- 8.1
- 极性表面积
- 63.3 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 16
- 重原子
- 48
- 形式电荷
- 0
- 复杂度
- 951
ALIASES
名称与别名
SCHEMBL6343826PKUDLPRCDFLZTK-UHFFFAOYSA-N1H-1-Benzazepine-4-carboxamide, 2,3-dihydro-1-isopentyl-N-[4-[[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl]phenyl]-7-[4-(2-butoxyethoxy)phenyl]-7-[4-(2-butoxyethoxy)phenyl]-1-isopentyl-N-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide7-[4-(2-butoxyethoxy)phenyl]-1-isopentyl-N-[4-[N-methyl-N-(tetrahydropyran-4-yl)aminomethyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
REACTIONS
参与反应
uspto-grants-2005_08 · 10.6084/m9.figshare.5104873.v1 · US06936602B1
查看