2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)benzamide

• ChemBase ID: 219960
• Molecular Formular: C28H22N2O5
• Molecular Mass: 466.48468
• Monoisotopic Mass: 466.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C28H22N2O5/c1-15-19-12-21-24(34-16(2)26(21)17-8-4-3-5-9-17)14-23(19)35-28(33)20(15)13-25(31)30-22-11-7-6-10-18(22)27(29)32/h3-12,14H,13H2,1-2H3,(H2,29,32)(H,30,31)
• InChIKey: UGOVJKBTLLTIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)benzamide
• IUPAC Traditional name: 2-(2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)benzamide

Database IDs

• PubChem SID: 164275870
• PubChem CID: 17571826

CALCULATED PROPERTIES

• Acid pKa: 10.910093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5434823
• LogD (pH = 7.4): 4.54335
• Log P: 4.5434837
• Molar Refractivity: 132.9368 cm^3
• Polarizability: 51.942905 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds