2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

• ChemBase ID: 213860
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)c(O)cc(c3)O)ccc1OC
• InChI: InChI=1S/C21H21NO7/c1-11-14(21(26)29-18-8-13(23)7-15(24)20(11)18)9-19(25)22-10-12-4-5-16(27-2)17(6-12)28-3/h4-8,23-24H,9-10H2,1-3H3,(H,22,25)
• InChIKey: VEPZVBXJVNCRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164269770
• PubChem CID: 6221840

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8159496
• LogD (pH = 7.4): 1.5132226
• Log P: 1.821365
• Molar Refractivity: 104.6738 cm^3
• Polarizability: 40.170345 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