Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
查看![Methyl 1-((3-fluoro-4-(5-(1-(4-hydroxyphenyl)cyclopropyl)thiazolo[5,4-b]pyridine-2-yl)phenyl)methyl)-azetidine-3-carboxylate 分子结构式](/api/mol/67111906/svg/360x280.svg)
HCID67111906
Methyl 1-((3-fluoro-4-(5-(1-(4-hydroxyphenyl)cyclopropyl)thiazolo[5,4-b]pyridine-2-yl)phenyl)methyl)-azetidine-3-carboxylate
methyl 1-[[3-fluoro-4-[5-[1-(4-hydroxyphenyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylate
C27H24FN3O3S489.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COC(=O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccc(O)cc6)CC5)nc4s3)c(F)c2)C1
- InChIKey
- RMDZMBDDHVKYPA-UHFFFAOYSA-N
- 分子式
- C27H24FN3O3S
- 平均分子量
- 489.6 g/mol
- 单同位素质量
- 489.15224097
COMPUTED
结构计算性质
- XLogP
- 4.8
- 极性表面积
- 104 Ų
- 氢键供体
- 1
- 氢键受体
- 8
- 可旋转键
- 7
- 重原子
- 35
- 形式电荷
- 0
- 复杂度
- 771
ALIASES
名称与别名
SCHEMBL1662086RMDZMBDDHVKYPA-UHFFFAOYSA-Nmethyl 1-((3-fluoro-4-(5-(1-(4-hydroxyphenyl)cyclopropyl)thiazolo[5,4-b]pyridine-2-yl)phenyl)methyl)-azetidine-3-carboxylate
REACTIONS
参与反应
uspto-grants-2010_11 · 10.6084/m9.figshare.5104873.v1 · US07842685B2
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