4-[2-(diethylamino)acetyl]-9-hydroxy-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase ID: 198595
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c12c(c3c(oc1=O)ccc(c3)O)CCCN2C(=O)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N1CCCc2c1c(=O)oc1c2cc(cc1)O)CC
• InChI: InChI=1S/C18H22N2O4/c1-3-19(4-2)11-16(22)20-9-5-6-13-14-10-12(21)7-8-15(14)24-18(23)17(13)20/h7-8,10,21H,3-6,9,11H2,1-2H3
• InChIKey: PUGTXARHNDIBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(diethylamino)acetyl]-9-hydroxy-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC Traditional name: 4-[2-(diethylamino)acetyl]-9-hydroxy-1H,2H,3H-chromeno[3,4-b]pyridin-5-one

Database IDs

• PubChem SID: 164254505
• PubChem CID: 750513

CALCULATED PROPERTIES

• Acid pKa: 9.334675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86431426
• LogD (pH = 7.4): 0.8821047
• Log P: 1.3112273
• Molar Refractivity: 91.5725 cm^3
• Polarizability: 34.89374 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds