2-methyl-N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}propanamide

• ChemBase ID: 216464
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c1(c(NC(=O)C(C)C)c2c(o1)cccc2)c1c2c(oc(=O)c1)ccc(c2)C(C)C
• Canonical SMILES: O=c1oc2ccc(cc2c(c1)c1oc2c(c1NC(=O)C(C)C)cccc2)C(C)C
• InChI: InChI=1S/C24H23NO4/c1-13(2)15-9-10-20-17(11-15)18(12-21(26)28-20)23-22(25-24(27)14(3)4)16-7-5-6-8-19(16)29-23/h5-14H,1-4H3,(H,25,27)
• InChIKey: USGCTVWGDZEQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}propanamide
• IUPAC Traditional name: N-[2-(6-isopropyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide

Database IDs

• PubChem SID: 164272374
• PubChem CID: 8016123

CALCULATED PROPERTIES

• Acid pKa: 11.461589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.021924
• LogD (pH = 7.4): 5.0218887
• Log P: 5.0219245
• Molar Refractivity: 122.0751 cm^3
• Polarizability: 43.677883 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds