N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-2-methanesulfonylacetamide

• ChemBase编号: 484254
• 分子式: C20H18N2O4S
• 平均质量: 382.43292
• 单一同位素质量: 382.09872807
• SMILES: S(=O)(=O)(CC(=O)Nc1c(/C=C/c2nc3c(O)cccc3cc2)cccc1)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H18N2O4S/c1-27(25,26)13-19(24)22-17-7-3-2-5-14(17)9-11-16-12-10-15-6-4-8-18(23)20(15)21-16/h2-12,23H,13H2,1H3,(H,22,24)/b11-9+
• InChIKey: DRNHIXXQQHBNLE-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-2-methanesulfonylacetamide
• IUPAC传统名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-2-methanesulfonylacetamide
• 别名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.929871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.470519
• LogD (pH = 7.4): 2.4822586
• Log P: 2.4954727
• 摩尔折射率: 105.5558 cm^3
• 极化性: 41.62491 Å^3
• 极化表面积: 96.36 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: 2
• Log P: 2.15
• LOG S: -4.3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 5