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

• ChemBase ID: 213960
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc(C(=O)C)ccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H21NO5/c1-12-11-29-22-14(3)23-19(9-18(12)22)13(2)20(24(28)30-23)10-21(27)25-17-7-5-6-16(8-17)15(4)26/h5-9,11H,10H2,1-4H3,(H,25,27)
• InChIKey: BIGANDDJQWMJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269870
• PubChem CID: 4869212

CALCULATED PROPERTIES

• Acid pKa: 10.940503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7805457
• LogD (pH = 7.4): 3.7804222
• Log P: 3.7805471
• Molar Refractivity: 114.0577 cm^3
• Polarizability: 43.650394 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