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

• ChemBase ID: 214708
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc(C(=O)C)ccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H23NO5/c1-12-16(5)30-23-14(3)24-20(10-19(12)23)13(2)21(25(29)31-24)11-22(28)26-18-8-6-7-17(9-18)15(4)27/h6-10H,11H2,1-5H3,(H,26,28)
• InChIKey: AYTKYJFBBLHRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270618
• PubChem CID: 4968097

CALCULATED PROPERTIES

• Acid pKa: 10.940492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9801068
• LogD (pH = 7.4): 3.9799836
• Log P: 3.9801085
• Molar Refractivity: 119.2074 cm^3
• Polarizability: 45.41346 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