2-(2,4-difluorophenoxy)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 768566
• 分子式: C18H17F2N3O3
• 平均质量: 361.3426864
• 单一同位素质量: 361.12379786
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)COc1c(cc(cc1)F)F)C
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H17F2N3O3/c1-22-14-5-3-11(7-15(14)23(2)18(22)25)9-21-17(24)10-26-16-6-4-12(19)8-13(16)20/h3-8H,9-10H2,1-2H3,(H,21,24)
• InChIKey: UUXGMEIKOYWMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.639007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9823306
• LogD (pH = 7.4): 1.9823284
• Log P: 1.9823307
• 摩尔折射率: 90.5387 cm^3
• 极化性: 33.906307 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 5