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

• ChemBase ID: 219625
• Molecular Formular: C29H24N2O5
• Molecular Mass: 480.51126
• Monoisotopic Mass: 480.16852188
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)Nc1c(C(=O)N)cccc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C29H24N2O5/c1-16-19(12-13-26(32)31-23-11-7-6-10-20(23)28(30)33)29(34)36-24-15-25-22(14-21(16)24)27(17(2)35-25)18-8-4-3-5-9-18/h3-11,14-15H,12-13H2,1-2H3,(H2,30,33)(H,31,32)
• InChIKey: GOKZBNPVBBONQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275535
• PubChem CID: 16409520

CALCULATED PROPERTIES

• Acid pKa: 12.634088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9880524
• LogD (pH = 7.4): 4.9880505
• Log P: 4.9880524
• Molar Refractivity: 137.5378 cm^3
• Polarizability: 53.7872 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds