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

• ChemBase编号: 386798
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H23FN2O3/c1-22(2,28)9-8-14-4-3-5-16(10-14)20(26)24-13-17-11-15-6-7-18(23)12-19(15)25-21(17)27/h3-7,10-12,28H,8-9,13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: FLPLYTRACJQNMJ-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]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.088261
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0837944
• LogD (pH = 7.4): 3.0837939
• Log P: 3.0837946
• 摩尔折射率: 108.6281 cm^3
• 极化性: 39.837547 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.07
• LOG S: -4.61
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6