Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![4'-{[4-Butyl-1-(2,5-difluorobenzyl)-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]methyl}biphenyl-2-carbonitrile 分子结构式](/api/mol/57460452/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCCCc1nc(C)n(Cc2cc(F)ccc2F)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
- InChIKey
- XMDUABBKKHZGSY-UHFFFAOYSA-N
- 分子式
- C30H27F2N3O
- 平均分子量
- 483.6 g/mol
- 单同位素质量
- 483.21221882
COMPUTED
结构计算性质
- XLogP
- 6.1
- 极性表面积
- 56.5 Ų
- 氢键供体
- 0
- 氢键受体
- 5
- 可旋转键
- 8
- 重原子
- 36
- 形式电荷
- 0
- 复杂度
- 882
ALIASES
名称与别名
SCHEMBL1895635XMDUABBKKHZGSY-UHFFFAOYSA-N4'-{[4-butyl-1-(2,5-difluorobenzyl)-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]methyl}biphenyl-2-carbonitrile
REACTIONS
