8-[(dimethylamino)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 206954
• Molecular Formular: C21H17NO5
• Molecular Mass: 363.36338
• Monoisotopic Mass: 363.11067265
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(cc2)O)CN(C)C)oc(=O)c1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C21H17NO5/c1-22(2)11-16-17(23)8-7-13-14(10-19(24)27-20(13)16)15-9-12-5-3-4-6-18(12)26-21(15)25/h3-10,23H,11H2,1-2H3
• InChIKey: POCHGLIMRJCEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164262864
• PubChem CID: 5576743

CALCULATED PROPERTIES

• Acid pKa: 6.4366884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31665874
• LogD (pH = 7.4): 1.2202367
• Log P: 1.2081844
• Molar Refractivity: 101.2557 cm^3
• Polarizability: 38.314137 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds