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

• ChemBase ID: 214296
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)Nc1c(C(=O)N)cccc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C21H20N2O5/c1-11-8-16(27-3)19-12(2)14(21(26)28-17(19)9-11)10-18(24)23-15-7-5-4-6-13(15)20(22)25/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,24)
• InChIKey: ZIYQUWQAILRQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270206
• PubChem CID: 4869795

CALCULATED PROPERTIES

• Acid pKa: 10.842953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.893322
• LogD (pH = 7.4): 2.8931677
• Log P: 2.893324
• Molar Refractivity: 105.3142 cm^3
• Polarizability: 39.157345 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds