N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 782111
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H19FN2O3/c1-22(2,28)10-9-14-3-5-15(6-4-14)20(26)24-13-17-11-16-7-8-18(23)12-19(16)25-21(17)27/h3-8,11-12,28H,13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: PPNUXBHCUQIHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.99626
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8244085
• LogD (pH = 7.4): 2.8244078
• Log P: 2.8244088
• 摩尔折射率: 104.904 cm^3
• 极化性: 38.812603 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 1.31
• LOG S: -3.08
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5