3-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-4-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 182648
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)N(CC)CC)c(c2c([nH]c1=O)cccc2)O
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)c1c(=O)[nH]c2c(c1O)cccc2)CC
• InChI: InChI=1S/C22H20N2O4/c1-3-24(4-2)14-10-9-13-11-16(22(27)28-18(13)12-14)19-20(25)15-7-5-6-8-17(15)23-21(19)26/h5-12H,3-4H2,1-2H3,(H2,23,25,26)
• InChIKey: ZWYWAVSVXUITRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-4-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[7-(diethylamino)-2-oxochromen-3-yl]-4-hydroxy-1H-quinolin-2-one

Database IDs

• PubChem SID: 164238558
• PubChem CID: 54686490

CALCULATED PROPERTIES

• Acid pKa: 6.6074758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8289318
• LogD (pH = 7.4): 2.0292678
• Log P: 2.8868525
• Molar Refractivity: 110.3559 cm^3
• Polarizability: 40.231808 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds