2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 213976
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C22H23NO6/c1-13-16-9-10-18(27-3)21(28-4)20(16)29-22(25)17(13)11-19(24)23-12-14-5-7-15(26-2)8-6-14/h5-10H,11-12H2,1-4H3,(H,23,24)
• InChIKey: VLJWLWBUMJLYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164269886
• PubChem CID: 4869233

CALCULATED PROPERTIES

• Acid pKa: 14.496331
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2708244
• LogD (pH = 7.4): 2.2708244
• Log P: 2.2708244
• Molar Refractivity: 107.1752 cm^3
• Polarizability: 41.4404 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds