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

• ChemBase ID: 217147
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)Nc1cc(C(=O)C)ccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H21NO5/c1-12-8-19-22(23-21(12)13(2)11-29-23)14(3)18(24(28)30-19)10-20(27)25-17-7-5-6-16(9-17)15(4)26/h5-9,11H,10H2,1-4H3,(H,25,27)
• InChIKey: MZYMMPMYMYRNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273057
• PubChem CID: 4967920

CALCULATED PROPERTIES

• Acid pKa: 10.854045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7805452
• LogD (pH = 7.4): 3.7803948
• Log P: 3.7805471
• Molar Refractivity: 114.0577 cm^3
• Polarizability: 43.65097 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds