Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看![1-({2-[7-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1-methyl-1H-indol-3-yl]ethyl}amino)cyclopropanecarboxylic acid 分子结构式](/api/mol/44549035/svg/360x280.svg)
HCID44549035
1-({2-[7-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1-methyl-1H-indol-3-yl]ethyl}amino)cyclopropanecarboxylic acid
1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]cyclopropane-1-carboxylic acid
C26H27ClN4O4495 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCNC5(C(=O)O)CC5)cn(C)c34)no2)cc1Cl
- InChIKey
- KNIDFKXVRWDZOC-UHFFFAOYSA-N
- 分子式
- C26H27ClN4O4
- 平均分子量
- 495 g/mol
- 单同位素质量
- 494.172083
COMPUTED
结构计算性质
- XLogP
- 2.4
- 极性表面积
- 102 Ų
- 氢键供体
- 2
- 氢键受体
- 7
- 可旋转键
- 9
- 重原子
- 35
- 形式电荷
- 0
- 复杂度
- 753
ALIASES
名称与别名
SCHEMBL1420939KNIDFKXVRWDZOC-UHFFFAOYSA-N1-({2-[7-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1-methyl-1H-indol-3-yl]ethyl}amino)cyclopropanecarboxylic acid
REACTIONS
参与反应
uspto-grants-2012_07 · 10.6084/m9.figshare.5104873.v1 · US08217028B2
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