3-(4-fluorophenyl)-3-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]propanoic acid

• ChemBase编号: 350353
• 分子式: C19H15FN2O4
• 平均质量: 354.3318032
• 单一同位素质量: 354.10158519
• SMILES: c1(C(=O)NC(CC(=O)O)c2ccc(cc2)F)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H15FN2O4/c20-12-7-5-11(6-8-12)16(10-18(24)25)22-19(26)14-9-17(23)21-15-4-2-1-3-13(14)15/h1-9,16H,10H2,(H,21,23)(H,22,26)(H,24,25)
• InChIKey: PJTXOYZKKOWICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-3-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]propanoic acid
• IUPAC传统名: 3-(4-fluorophenyl)-3-[(2-oxo-1H-quinolin-4-yl)formamido]propanoic acid
• 别名: 3-(4-fluorophenyl)-3-{[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]amino}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0203824
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.65696967
• LogD (pH = 7.4): -1.0003669
• Log P: 2.1469011
• 摩尔折射率: 93.2805 cm^3
• 极化性: 34.55137 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.38
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5