2-fluoro-N-[3-methyl-1-(pyridin-3-yl)butyl]-5-sulfamoylbenzamide

• ChemBase编号: 391099
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2cnccc2)CC(C)C)c(cc1)F)N
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C17H20FN3O3S/c1-11(2)8-16(12-4-3-7-20-10-12)21-17(22)14-9-13(25(19,23)24)5-6-15(14)18/h3-7,9-11,16H,8H2,1-2H3,(H,21,22)(H2,19,23,24)
• InChIKey: WBNYEZDMHOWJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[3-methyl-1-(pyridin-3-yl)butyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[3-methyl-1-(pyridin-3-yl)butyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[3-methyl-1-(3-pyridinyl)butyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9049509
• LogD (pH = 7.4): 1.9701178
• Log P: 1.9737808
• 摩尔折射率: 92.9555 cm^3
• 极化性: 36.064182 Å^3
• 极化表面积: 102.15 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.17
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 6