2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-yl)acetamide

• ChemBase ID: 216488
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cnccc1)(C)C
• Canonical SMILES: O=C(Nc1cccnc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C18H18N2O5/c1-18(2)8-14(22)17-13(21)6-12(7-15(17)25-18)24-10-16(23)20-11-4-3-5-19-9-11/h3-7,9,21H,8,10H2,1-2H3,(H,20,23)
• InChIKey: BAFQCNNJAQPFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-yl)acetamide

Database IDs

• PubChem SID: 164272398
• PubChem CID: 8016146

CALCULATED PROPERTIES

• Acid pKa: 9.870802
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8640589
• LogD (pH = 7.4): 1.8902707
• Log P: 1.8920918
• Molar Refractivity: 90.7704 cm^3
• Polarizability: 34.445854 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds