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

• ChemBase ID: 581242
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(C(=O)NC(CC(=O)O)c2ccc(cc2)OCC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)c1cc(=O)[nH]c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C21H20N2O5/c1-2-28-14-9-7-13(8-10-14)18(12-20(25)26)23-21(27)16-11-19(24)22-17-6-4-3-5-15(16)17/h3-11,18H,2,12H2,1H3,(H,22,24)(H,23,27)(H,25,26)
• InChIKey: GJXWZKBROWGGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)-3-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-(4-ethoxyphenyl)-3-[(2-oxo-1H-quinolin-4-yl)formamido]propanoic acid
• Synonyms: 3-(4-ethoxyphenyl)-3-{[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.871399
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.57004994
• LogD (pH = 7.4): -1.0248033
• Log P: 2.203336
• Molar Refractivity: 104.2759 cm^3
• Polarizability: 39.205822 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.26
• LOG S: -3.9
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 7