uspto-grants-2001_05 · 10.6084/m9.figshare.5104873.v1 · US06235771B1
查看![N-[4-[N-methyl-N-(tetrahydropyran-4-yl)aminomethyl]phenyl]-7-(4-propylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide 分子结构式](/api/mol/3009390/svg/360x280.svg)
HCID3009390
N-[4-[N-methyl-N-(tetrahydropyran-4-yl)aminomethyl]phenyl]-7-(4-propylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propylphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
C33H38N2O4S558.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1
- InChIKey
- PKKAZNJQMVNSEF-UHFFFAOYSA-N
- 分子式
- C33H38N2O4S
- 平均分子量
- 558.7 g/mol
- 单同位素质量
- 558.25522887
COMPUTED
结构计算性质
- XLogP
- 5.7
- 极性表面积
- 84.1 Ų
- 氢键供体
- 1
- 氢键受体
- 5
- 可旋转键
- 8
- 重原子
- 40
- 形式电荷
- 0
- 复杂度
- 953
ALIASES
名称与别名
SCHEMBL7975080PKKAZNJQMVNSEF-UHFFFAOYSA-N1-Benzothiepin-4-carboxamide, 2,3-dihydro-7-(4-propylphenyl)-N-[4-[[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl]phenyl]-, 1,1-dioxideN-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propylphenyl)-2,3-dihydro-1$l^{6}-benzothiepine-4-carboxamideN-[4-[N-methyl-N-(tetrahydropyran-4-yl)aminomethyl]phenyl]-7-(4-propylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide
REACTIONS
参与反应