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

• ChemBase ID: 206196
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(c(c2)CN(C)C)O)C)oc(=O)c1
• Canonical SMILES: CN(Cc1cc2c(cc(=O)oc2c(c1O)C)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C22H19NO5/c1-12-20(25)14(11-23(2)3)9-16-15(10-19(24)28-21(12)16)17-8-13-6-4-5-7-18(13)27-22(17)26/h4-10,25H,11H2,1-3H3
• InChIKey: MMOCWRTZXXMUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164262106
• PubChem CID: 5582318

CALCULATED PROPERTIES

• Acid pKa: 6.8899107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41644686
• LogD (pH = 7.4): 1.6414145
• Log P: 1.7094942
• Molar Refractivity: 106.2969 cm^3
• Polarizability: 40.079033 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