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

• ChemBase ID: 208171
• Molecular Formular: C27H21NO5
• Molecular Mass: 439.45934
• Monoisotopic Mass: 439.14197278
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(CN(Cc3ccccc3)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O)Cc1ccccc1
• InChI: InChI=1S/C27H21NO5/c1-28(15-17-7-3-2-4-8-17)16-22-23(29)12-11-19-20(14-25(30)33-26(19)22)21-13-18-9-5-6-10-24(18)32-27(21)31/h2-14,29H,15-16H2,1H3
• InChIKey: HFPBCXJKGUXPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264081
• PubChem CID: 5577810

CALCULATED PROPERTIES

• Acid pKa: 6.435825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0534098
• LogD (pH = 7.4): 2.9548898
• Log P: 2.9372165
• Molar Refractivity: 125.8683 cm^3
• Polarizability: 47.9016 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds