N-benzyl-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 213920
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-13-15-9-10-17(25-2)20(26-3)19(15)27-21(24)16(13)11-18(23)22-12-14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H,22,23)
• InChIKey: ZONFGZWAVOIMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164269830
• PubChem CID: 4869144

CALCULATED PROPERTIES

• Acid pKa: 14.552054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4284956
• LogD (pH = 7.4): 2.4284956
• Log P: 2.4284956
• Molar Refractivity: 100.712 cm^3
• Polarizability: 38.90956 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds