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

• ChemBase ID: 220257
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H22N2O5/c1-13-12-30-21-11-22-20(10-19(13)21)14(2)18(24(29)31-22)7-8-23(28)26-17-6-4-5-16(9-17)25-15(3)27/h4-6,9-12H,7-8H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: UEWUVOMQJDSOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276167
• PubChem CID: 17572080

CALCULATED PROPERTIES

• Acid pKa: 13.673241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3917572
• LogD (pH = 7.4): 3.391757
• Log P: 3.3917572
• Molar Refractivity: 118.0777 cm^3
• Polarizability: 44.873005 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds