8-{[benzyl(methyl)amino]methyl}-3-(2,4-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 213350
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(c(=O)oc2c(CN(Cc3ccccc3)C)c(ccc2c1)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(c(c2oc1=O)CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C26H25NO5/c1-27(15-17-7-5-4-6-8-17)16-22-23(28)12-9-18-13-21(26(29)32-25(18)22)20-11-10-19(30-2)14-24(20)31-3/h4-14,28H,15-16H2,1-3H3
• InChIKey: BSMKPGVQPYQDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[benzyl(methyl)amino]methyl}-3-(2,4-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 8-{[benzyl(methyl)amino]methyl}-3-(2,4-dimethoxyphenyl)-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164269260
• PubChem CID: 6236138

CALCULATED PROPERTIES

• Acid pKa: 6.587105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1714544
• LogD (pH = 7.4): 3.1884253
• Log P: 3.1868384
• Molar Refractivity: 124.0633 cm^3
• Polarizability: 47.635315 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds