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

• ChemBase ID: 213784
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3O)O)ccc1OC
• InChI: InChI=1S/C21H21NO7/c1-11-13-5-6-15(23)19(25)20(13)29-21(26)14(11)9-18(24)22-10-12-4-7-16(27-2)17(8-12)28-3/h4-8,23,25H,9-10H2,1-3H3,(H,22,24)
• InChIKey: VYTACCOOIPASHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269694
• PubChem CID: 6221831

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.4699287
• LogD (pH = 7.4): 2.3700767
• Log P: 2.471365
• Molar Refractivity: 104.6738 cm^3
• Polarizability: 40.171936 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds