8-fluoro-N-[1-(4-methanesulfonylphenyl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 753789
• 分子式: C19H17FN2O3S
• 平均质量: 372.4132832
• 单一同位素质量: 372.09439163
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2nc3c(F)cccc3cc2)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H17FN2O3S/c1-12(13-6-9-15(10-7-13)26(2,24)25)21-19(23)17-11-8-14-4-3-5-16(20)18(14)22-17/h3-12H,1-2H3,(H,21,23)
• InChIKey: DIQRKNYWOHOQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(4-methanesulfonylphenyl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(4-methanesulfonylphenyl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-{1-[4-(methylsulfonyl)phenyl]ethyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.031688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7151258
• LogD (pH = 7.4): 2.7151258
• Log P: 2.7151258
• 摩尔折射率: 96.8338 cm^3
• 极化性: 38.69628 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.59
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 4