Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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HCID59451555
N-({4-chloro-3-[(3-chloro-5-cyanophenyl)oxy]-2-fluorophenyl}methyl)-5-({3-[(1,1-dimethylethyl)oxy]propanoyl}amino)-1H-indole-2-carboxamide
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide
C30H27Cl2FN4O4597.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)OCCC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)cc2c1
- InChIKey
- KJXYDDQHKNQAPK-UHFFFAOYSA-N
- 分子式
- C30H27Cl2FN4O4
- 平均分子量
- 597.5 g/mol
- 单同位素质量
- 596.1393389
COMPUTED
结构计算性质
- XLogP
- 5.7
- 极性表面积
- 116 Ų
- 氢键供体
- 3
- 氢键受体
- 6
- 可旋转键
- 10
- 重原子
- 41
- 形式电荷
- 0
- 复杂度
- 959
ALIASES
名称与别名
SCHEMBL3025317KJXYDDQHKNQAPK-UHFFFAOYSA-NN-({4-chloro-3-[(3-chloro-5-cyanophenyl)oxy]-2-fluorophenyl}methyl)-5-({3-[(1,1-dimethylethyl)oxy]propanoyl}amino)-1H-indole-2-carboxamide
REACTIONS
