2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase ID: 216216
• Molecular Formular: C24H26N2O6S
• Molecular Mass: 470.53804
• Monoisotopic Mass: 470.15115756
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C24H26N2O6S/c1-14(2)13-31-21-10-9-19-15(3)20(24(28)32-23(19)16(21)4)11-22(27)26-12-17-5-7-18(8-6-17)33(25,29)30/h5-10H,1,11-13H2,2-4H3,(H,26,27)(H2,25,29,30)
• InChIKey: DTXOFPKASIHSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[(4-sulfamoylphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164272126
• PubChem CID: 16406641

CALCULATED PROPERTIES

• Acid pKa: 10.21723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6802227
• LogD (pH = 7.4): 2.6796446
• Log P: 2.6802301
• Molar Refractivity: 124.8926 cm^3
• Polarizability: 48.730385 Å^3
• Polar Surface Area: 124.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds