N-(4-acetylphenyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 197312
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H21NO5/c1-13-12-29-21-11-22-20(10-19(13)21)14(2)18(24(28)30-22)8-9-23(27)25-17-6-4-16(5-7-17)15(3)26/h4-7,10-12H,8-9H2,1-3H3,(H,25,27)
• InChIKey: RFQJWIGRVFXBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164253222
• PubChem CID: 1750873

CALCULATED PROPERTIES

• Acid pKa: 13.636855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7116945
• LogD (pH = 7.4): 3.7116942
• Log P: 3.7116945
• Molar Refractivity: 113.6175 cm^3
• Polarizability: 43.725937 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds