Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![7-(4-ethoxyphenyl)-N-[4-[N-methyl-N-(4-oxocyclohexyl)aminomethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide 分子结构式](/api/mol/21995920/svg/360x280.svg)
HCID21995920
7-(4-ethoxyphenyl)-N-[4-[N-methyl-N-(4-oxocyclohexyl)aminomethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide
7-(4-ethoxyphenyl)-N-[4-[[methyl-(4-oxocyclohexyl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
C33H36N2O5S572.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCC(=O)CC4)cc2)CCS3(=O)=O)cc1
- InChIKey
- OOWRCOAICGTXLR-UHFFFAOYSA-N
- 分子式
- C33H36N2O5S
- 平均分子量
- 572.7 g/mol
- 单同位素质量
- 572.23449343
COMPUTED
结构计算性质
- XLogP
- 4.6
- 极性表面积
- 101 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 8
- 重原子
- 41
- 形式电荷
- 0
- 复杂度
- 1,030
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL7975020OOWRCOAICGTXLR-UHFFFAOYSA-N7-(4-ethoxyphenyl)-N-[4-[N-methyl-N-(4-oxocyclohexyl)aminomethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide
REACTIONS
参与反应
uspto-grants-2001_05 · 10.6084/m9.figshare.5104873.v1 · US06235771B1
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