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

• ChemBase ID: 218355
• Molecular Formular: C27H21NO5
• Molecular Mass: 439.45934
• Monoisotopic Mass: 439.14197278
• SMILES: c1(c(NC(=O)c2c(OC)cccc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)c(cc(c2)C)C
• Canonical SMILES: COc1ccccc1C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C27H21NO5/c1-15-12-16(2)25-19(13-15)20(14-23(29)33-25)26-24(17-8-4-7-11-22(17)32-26)28-27(30)18-9-5-6-10-21(18)31-3/h4-14H,1-3H3,(H,28,30)
• InChIKey: UXWLKEHCJMVJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274265
• PubChem CID: 16408324

CALCULATED PROPERTIES

• Acid pKa: 7.7335477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2543364
• LogD (pH = 7.4): 5.1011434
• Log P: 5.256739
• Molar Refractivity: 135.899 cm^3
• Polarizability: 48.32301 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds