Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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HCID68571059
tert-Butyl 4-{4-[4-(2,6-dimethoxyphenoxy)butoxy]phenyl}-3-[1-(3-methoxypropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-ylmethoxy]piperidine-1-carboxylate
tert-butyl 4-[4-[4-(2,6-dimethoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate
C42H56N2O9732.9 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COCCCN1C(=O)CCc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCCOc4c(OC)cccc4OC)cc3)cc21
- InChIKey
- JRGRSSTWMUTZHY-UHFFFAOYSA-N
- 分子式
- C42H56N2O9
- 平均分子量
- 732.9 g/mol
- 单同位素质量
- 732.39858137
COMPUTED
结构计算性质
- XLogP
- 6.2
- 极性表面积
- 105 Ų
- 氢键供体
- 0
- 氢键受体
- 9
- 可旋转键
- 19
- 重原子
- 53
- 形式电荷
- 0
- 复杂度
- 1,080
ALIASES
名称与别名
SCHEMBL3259416JRGRSSTWMUTZHY-UHFFFAOYSA-Ntert-Butyl 4-{4-[4-(2,6-dimethoxyphenoxy)butoxy]phenyl}-3-[1-(3-methoxypropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-ylmethoxy]piperidine-1-carboxylate
REACTIONS
参与反应
uspto-grants-2010_11 · 10.6084/m9.figshare.5104873.v1 · US07842688B2
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