2-fluoro-N-[(2-phenoxypyridin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 449222
• 分子式: C18H15FN2O3S
• 平均质量: 358.3867032
• 单一同位素质量: 358.07874157
• SMILES: S(=O)(=O)(c1c(F)cccc1)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: Fc1ccccc1S(=O)(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H15FN2O3S/c19-16-10-4-5-11-17(16)25(22,23)21-13-14-7-6-12-20-18(14)24-15-8-2-1-3-9-15/h1-12,21H,13H2
• InChIKey: HQSHRQVZVJYNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(2-phenoxypyridin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 2-fluoro-N-[(2-phenoxypyridin-3-yl)methyl]benzenesulfonamide
• 别名: 2-fluoro-N-[(2-phenoxy-3-pyridinyl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.684839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5468838
• LogD (pH = 7.4): 3.527788
• Log P: 3.5472
• 摩尔折射率: 92.339 cm^3
• 极化性: 36.14741 Å^3
• 极化表面积: 68.29 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.78
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5