2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzamide

• ChemBase ID: 217055
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1c(C(=O)N)cccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C24H22N2O5/c1-11-14(4)30-21-13(3)22-17(9-16(11)21)12(2)18(24(29)31-22)10-20(27)26-19-8-6-5-7-15(19)23(25)28/h5-9H,10H2,1-4H3,(H2,25,28)(H,26,27)
• InChIKey: NZHJZZXAQFKIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzamide
• IUPAC Traditional name: 2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)benzamide

Database IDs

• PubChem SID: 164272965
• PubChem CID: 4868927

CALCULATED PROPERTIES

• Acid pKa: 10.908915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9230995
• LogD (pH = 7.4): 3.9229672
• Log P: 3.9231012
• Molar Refractivity: 117.883 cm^3
• Polarizability: 44.5169 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds