N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide

• ChemBase编号: 780097
• 分子式: C17H14FN3O3S
• 平均质量: 359.3747632
• 单一同位素质量: 359.07399054
• SMILES: S(=O)(=O)(c1cnccc1)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C17H14FN3O3S/c18-15-7-1-2-8-16(15)24-17-13(5-3-10-20-17)11-21-25(22,23)14-6-4-9-19-12-14/h1-10,12,21H,11H2
• InChIKey: VHKIIDGJRMCVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-3-pyridinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.452212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3294153
• LogD (pH = 7.4): 2.3261316
• Log P: 2.3295276
• 摩尔折射率: 90.1821 cm^3
• 极化性: 35.283215 Å^3
• 极化表面积: 81.18 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.97
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5