N-(4-acetylphenyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 214620
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1ccc(C(=O)C)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H23NO5/c1-13-12-30-23-15(3)24-21(11-20(13)23)14(2)19(25(29)31-24)9-10-22(28)26-18-7-5-17(6-8-18)16(4)27/h5-8,11-12H,9-10H2,1-4H3,(H,26,28)
• InChIKey: GWOOBKPYSIISKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164270530
• PubChem CID: 4967941

CALCULATED PROPERTIES

• Acid pKa: 13.636855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.225116
• LogD (pH = 7.4): 4.225116
• Log P: 4.225116
• Molar Refractivity: 118.6587 cm^3
• Polarizability: 45.491833 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds