N-(2,2-difluoroethyl)-4-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 787843
• 分子式: C14H14F2N4O3S
• 平均质量: 356.3477664
• 单一同位素质量: 356.07546777
• SMILES: S(=O)(=O)(NCc1ncncc1)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCc1ccncn1)F
• InChI: InChI=1S/C14H14F2N4O3S/c15-13(16)8-18-14(21)10-1-3-12(4-2-10)24(22,23)20-7-11-5-6-17-9-19-11/h1-6,9,13,20H,7-8H2,(H,18,21)
• InChIKey: DUWNYNGPAXKUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• 别名: N-(2,2-difluoroethyl)-4-{[(4-pyrimidinylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.878108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22600043
• LogD (pH = 7.4): 0.22476183
• Log P: 0.22603941
• 摩尔折射率: 82.4028 cm^3
• 极化性: 31.432661 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.96
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5