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

• ChemBase ID: 212093
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: c1(c(=O)oc2c(CN(Cc3ccccc3)C)c(ccc2c1C)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1c(=O)oc2c(c1C)ccc(c2CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C27H27NO5/c1-17-20-12-13-23(29)22(16-28(2)15-18-8-6-5-7-9-18)26(20)33-27(30)25(17)21-11-10-19(31-3)14-24(21)32-4/h5-14,29H,15-16H2,1-4H3
• InChIKey: MHASVPYIKQZVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268003
• PubChem CID: 6217453

CALCULATED PROPERTIES

• Acid pKa: 6.552702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4959671
• LogD (pH = 7.4): 3.4868844
• Log P: 3.4810643
• Molar Refractivity: 128.3453 cm^3
• Polarizability: 49.477055 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds