2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(3-acetamidophenyl)acetamide

• ChemBase ID: 223823
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C23H20N2O5/c1-12-11-29-20-10-21-18(8-17(12)20)13(2)19(23(28)30-21)9-22(27)25-16-6-4-5-15(7-16)24-14(3)26/h4-8,10-11H,9H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: WEBAELWKORBPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(3-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(3-acetamidophenyl)acetamide

Database IDs

• PubChem SID: 164279733
• PubChem CID: 49652519

CALCULATED PROPERTIES

• Acid pKa: 10.940714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9471872
• LogD (pH = 7.4): 2.9470637
• Log P: 2.9471886
• Molar Refractivity: 113.4767 cm^3
• Polarizability: 43.032776 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds