2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)benzamide

• ChemBase ID: 217095
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)Nc1c(C(=O)N)cccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C23H20N2O5/c1-11-8-17-20(21-19(11)12(2)10-29-21)13(3)15(23(28)30-17)9-18(26)25-16-7-5-4-6-14(16)22(24)27/h4-8,10H,9H2,1-3H3,(H2,24,27)(H,25,26)
• InChIKey: MSRLIJZTCBOFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)benzamide
• IUPAC Traditional name: 2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)benzamide

Database IDs

• PubChem SID: 164273005
• PubChem CID: 4869645

CALCULATED PROPERTIES

• Acid pKa: 10.8245125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.723538
• LogD (pH = 7.4): 3.723377
• Log P: 3.72354
• Molar Refractivity: 112.7333 cm^3
• Polarizability: 42.755722 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