3,4-dimethoxy-N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]benzamide

• ChemBase ID: 216184
• Molecular Formular: C27H21NO6
• Molecular Mass: 455.45874
• Monoisotopic Mass: 455.1368874
• SMILES: c1(c(NC(=O)c2cc(c(cc2)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C27H21NO6/c1-15-8-10-17-19(14-24(29)33-22(17)12-15)26-25(18-6-4-5-7-20(18)34-26)28-27(30)16-9-11-21(31-2)23(13-16)32-3/h4-14H,1-3H3,(H,28,30)
• InChIKey: JFVJJIUIXTWBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-[2-(7-methyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]benzamide

Database IDs

• PubChem SID: 164272094
• PubChem CID: 16406621

CALCULATED PROPERTIES

• Acid pKa: 8.200363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5848246
• LogD (pH = 7.4): 4.525217
• Log P: 4.585646
• Molar Refractivity: 137.321 cm^3
• Polarizability: 49.071407 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds