2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide

• ChemBase ID: 217415
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1c(C(=O)N)cccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C21H20N2O6/c1-11-14(10-18(24)23-15-7-5-4-6-13(15)20(22)25)21(26)29-17-9-12(27-2)8-16(28-3)19(11)17/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,24)
• InChIKey: QOLAJRDSLFPHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide
• IUPAC Traditional name: 2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164273325
• PubChem CID: 4869979

CALCULATED PROPERTIES

• Acid pKa: 10.845243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2222292
• LogD (pH = 7.4): 2.222076
• Log P: 2.2222314
• Molar Refractivity: 106.7362 cm^3
• Polarizability: 39.937107 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds