2-fluoro-5-sulfamoyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 647543
• 分子式: C14H11F4N3O3S
• 平均质量: 377.3140528
• 单一同位素质量: 377.04572511
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(F)(F)F)c2cnccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H11F4N3O3S/c15-11-4-3-9(25(19,23)24)6-10(11)13(22)21-12(14(16,17)18)8-2-1-5-20-7-8/h1-7,12H,(H,21,22)(H2,19,23,24)
• InChIKey: LDRSAVOHMKHQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-sulfamoyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 2-fluoro-5-sulfamoyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.550289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2568722
• LogD (pH = 7.4): 1.3144084
• Log P: 1.3179588
• 摩尔折射率: 79.9834 cm^3
• 极化性: 30.160984 Å^3
• 极化表面积: 102.15 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.84
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5