2-{2-[7-(dimethylamino)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]phenoxy}acetic acid

• ChemBase ID: 616371
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c12c(C(c3c(OCC(=O)O)cccc3)CC(=O)N1)ccc(c2)N(C)C
• Canonical SMILES: OC(=O)COc1ccccc1C1CC(=O)Nc2c1ccc(c2)N(C)C
• InChI: InChI=1S/C19H20N2O4/c1-21(2)12-7-8-13-15(10-18(22)20-16(13)9-12)14-5-3-4-6-17(14)25-11-19(23)24/h3-9,15H,10-11H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: VZTJGIPKNZRLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[7-(dimethylamino)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]phenoxy}acetic acid
• IUPAC Traditional name: 2-[7-(dimethylamino)-2-oxo-3,4-dihydro-1H-quinolin-4-yl]phenoxyacetic acid
• Synonyms: {2-[7-(dimethylamino)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.4757177
• LogD (pH = 7.4): -0.9689212
• Log P: 1.4705666
• Molar Refractivity: 95.8059 cm^3
• Polarizability: 35.616573 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.50027
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.83
• LOG S: -3.24
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2