N-(4-acetylphenyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 219722
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H19NO5/c1-12-17-9-8-16(26-3)10-19(17)27-21(25)18(12)11-20(24)22-15-6-4-14(5-7-15)13(2)23/h4-10H,11H2,1-3H3,(H,22,24)
• InChIKey: AWXXHCJMAUYMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164275632
• PubChem CID: 4969881

CALCULATED PROPERTIES

• Acid pKa: 10.953109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4369082
• LogD (pH = 7.4): 2.4367883
• Log P: 2.4369097
• Molar Refractivity: 101.5974 cm^3
• Polarizability: 38.275295 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds