N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-difluorobenzamide

• ChemBase编号: 329874
• 分子式: C20H20F2N4O4S
• 平均质量: 450.4590064
• 单一同位素质量: 450.11733258
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2c(F)cccc2F)cccc1)N(C)C
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1c(F)cccc1F)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C20H20F2N4O4S/c1-12-17(11-23-19(27)18-14(21)8-6-9-15(18)22)24-20(30-12)13-7-4-5-10-16(13)25-31(28,29)26(2)3/h4-10,25H,11H2,1-3H3,(H,23,27)
• InChIKey: DQLBDMWIMLSCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-difluorobenzamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-difluorobenzamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-difluorobenzamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -6.36
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.6693493
• LogD (pH = 7.4): 1.6528099
• Log P: 1.6695709
• 摩尔折射率: 120.7683 cm^3
• 极化性: 42.608574 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.750348
• 质子受体: 5