Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D
查看![N-(4-chlorobenzyl)-2-(((2-hydroxy-2-phenylethyl)(methyl)amino)methyl)-7-methyl-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxamide 分子结构式](/api/mol/10458488/svg/360x280.svg)
HCID10458488
N-(4-chlorobenzyl)-2-(((2-hydroxy-2-phenylethyl)(methyl)amino)methyl)-7-methyl-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxamide
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
C26H26ClN3O3S496 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccccc1
- InChIKey
- ROOZBWRQVMVZNG-UHFFFAOYSA-N
- 分子式
- C26H26ClN3O3S
- 平均分子量
- 496 g/mol
- 单同位素质量
- 495.1383406
COMPUTED
结构计算性质
- XLogP
- 4.6
- 极性表面积
- 101 Ų
- 氢键供体
- 2
- 氢键受体
- 6
- 可旋转键
- 8
- 重原子
- 34
- 形式电荷
- 0
- 复杂度
- 752
ALIASES
名称与别名
CHEMBL245291N-(4-chlorobenzyl)-2-(((2-hydroxy-2-phenylethyl)(methyl)amino)methyl)-7-methyl-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxamideSCHEMBL6710719ROOZBWRQVMVZNG-UHFFFAOYSA-NBDBM50210612N-(4-Chlorobenzyl)-2-(((2-hydroxy-2-phenylethyl)(methyl)-amino)methyl)-7-methyl-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxamideN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-phenyl-ethyl)-methyl-amino]methyl]-7-methyl-4-oxo-thieno[2,3-b]pyridine-5-carboxamide
REACTIONS
