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

• ChemBase ID: 217637
• Molecular Formular: C24H17NO5
• Molecular Mass: 399.39548
• Monoisotopic Mass: 399.11067265
• SMILES: c1(c(NC(=O)c2occc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)c(cc(c2)C)C
• Canonical SMILES: O=c1cc(c2oc3c(c2NC(=O)c2ccco2)cccc3)c2c(o1)c(C)cc(c2)C
• InChI: InChI=1S/C24H17NO5/c1-13-10-14(2)22-16(11-13)17(12-20(26)30-22)23-21(15-6-3-4-7-18(15)29-23)25-24(27)19-8-5-9-28-19/h3-12H,1-2H3,(H,25,27)
• InChIKey: KKFICOPFMCBMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273547
• PubChem CID: 16407635

CALCULATED PROPERTIES

• Acid pKa: 6.648106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.446361
• LogD (pH = 7.4): 3.7596545
• Log P: 4.474657
• Molar Refractivity: 121.8267 cm^3
• Polarizability: 42.672977 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds