Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D
查看![ethyl ({[2-[6-ethyl-2,4-dioxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl]-1-(4-methoxyphenyl)ethylidene]amino}oxy)acetate 分子结构式](/api/mol/136052254/svg/360x280.svg)
HCID136052254
ethyl ({[2-[6-ethyl-2,4-dioxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl]-1-(4-methoxyphenyl)ethylidene]amino}oxy)acetate
ethyl 2-[[2-[6-ethyl-2,4-dioxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidin-3-yl]-1-(4-methoxyphenyl)ethylidene]amino]oxyacetate
C36H33N5O8S695.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)CON=C(Cn1c(=O)c2cc(CC)sc2n(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c1=O)c1ccc(OC)cc1
- InChIKey
- PMZWWSIRQPBPEJ-UHFFFAOYSA-N
- 分子式
- C36H33N5O8S
- 平均分子量
- 695.7 g/mol
- 单同位素质量
- 695.2049842
COMPUTED
结构计算性质
- XLogP
- 6.5
- 极性表面积
- 177 Ų
- 氢键供体
- 1
- 氢键受体
- 11
- 可旋转键
- 14
- 重原子
- 50
- 形式电荷
- 0
- 复杂度
- 1,300
ALIASES
名称与别名
SCHEMBL13311640PMZWWSIRQPBPEJ-UHFFFAOYSA-Nethyl ({[2-[6-ethyl-2,4-dioxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl]-1-(4-methoxyphenyl)ethylidene]amino}oxy)acetate
REACTIONS
参与反应
uspto-grants-2013_08 · 10.6084/m9.figshare.5104873.v1 · US08501750B2
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