uspto-grants-2014_06 · 10.6084/m9.figshare.5104873.v1 · US08759537B2
查看![2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2,2-difluoro-ethoxy)-1H-benzimidazole-5-carboxylic acid 分子结构式](/api/mol/178447326/svg/360x280.svg)
HCID178447326
2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2,2-difluoro-ethoxy)-1H-benzimidazole-5-carboxylic acid
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxylic acid
C22H22Cl2F2N4O4515.3 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)O)c(OCC(F)F)cc3[nH]2)c1Cl
- InChIKey
- MLONHRICXZNDPZ-UHFFFAOYSA-N
- 分子式
- C22H22Cl2F2N4O4
- 平均分子量
- 515.3 g/mol
- 单同位素质量
- 514.0986169
COMPUTED
结构计算性质
- XLogP
- 5.5
- 极性表面积
- 116 Ų
- 氢键供体
- 4
- 氢键受体
- 8
- 可旋转键
- 9
- 重原子
- 34
- 形式电荷
- 0
- 复杂度
- 730
ALIASES
名称与别名
2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2,2-difluoro-ethoxy)-1H-benzimidazole-5-carboxylic acidSCHEMBL670785
REACTIONS
相关反应
uspto-grants-2014_06 · 10.6084/m9.figshare.5104873.v1 · US08759537B2
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