N-[2-(6,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]acetamide

• ChemBase ID: 216163
• Molecular Formular: C21H17NO4
• Molecular Mass: 347.36398
• Monoisotopic Mass: 347.11575803
• SMILES: c1(c2c3c(oc(=O)c2)c(cc(c3)C)C)c(c2c(o1)cccc2)NC(=O)C
• Canonical SMILES: O=c1oc2c(C)cc(cc2c(c1)c1oc2c(c1NC(=O)C)cccc2)C
• InChI: InChI=1S/C21H17NO4/c1-11-8-12(2)20-15(9-11)16(10-18(24)26-20)21-19(22-13(3)23)14-6-4-5-7-17(14)25-21/h4-10H,1-3H3,(H,22,23)
• InChIKey: YVUBSFMNQOERPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]acetamide
• IUPAC Traditional name: N-[2-(6,8-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]acetamide

Database IDs

• PubChem SID: 164272073
• PubChem CID: 8015893

CALCULATED PROPERTIES

• Acid pKa: 11.621037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5602355
• LogD (pH = 7.4): 3.560211
• Log P: 3.560236
• Molar Refractivity: 108.7653 cm^3
• Polarizability: 38.0727 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds