2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide

• ChemBase ID: 217091
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C21H20N2O5/c1-11-13-8-9-17(27-3)12(2)19(13)28-21(26)15(11)10-18(24)23-16-7-5-4-6-14(16)20(22)25/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,24)
• InChIKey: SAOIXFHZUCPRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide
• IUPAC Traditional name: 2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164273001
• PubChem CID: 4868884

CALCULATED PROPERTIES

• Acid pKa: 10.92212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8933222
• LogD (pH = 7.4): 2.893194
• Log P: 2.893324
• Molar Refractivity: 105.3142 cm^3
• Polarizability: 39.15727 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