N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 839584
• 分子式: C19H15FN2O2S
• 平均质量: 354.3980032
• 单一同位素质量: 354.08382695
• SMILES: c1(C(=O)Nc2c(SCc3c(F)cccc3)cccc2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C19H15FN2O2S/c20-14-7-2-1-6-13(14)12-25-17-10-4-3-8-15(17)22-19(24)16-9-5-11-18(23)21-16/h1-11H,12H2,(H,21,23)(H,22,24)
• InChIKey: RAKXKQBXFJKDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-{2-[(2-fluorobenzyl)thio]phenyl}-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.019771
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.470393
• LogD (pH = 7.4): 3.469482
• Log P: 3.4704046
• 摩尔折射率: 101.265 cm^3
• 极化性: 36.71158 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 5