3-methyl-N-(3-methylbutyl)-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase ID: 218295
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCCC(C)C)C)c1ccccc1
• Canonical SMILES: CC(CCNC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)C
• InChI: InChI=1S/C22H23NO3/c1-14(2)12-13-23-22(25)18-11-7-10-17-19(24)15(3)20(26-21(17)18)16-8-5-4-6-9-16/h4-11,14H,12-13H2,1-3H3,(H,23,25)
• InChIKey: XBWDGFBKBGKWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(3-methylbutyl)-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC Traditional name: 3-methyl-N-(3-methylbutyl)-4-oxo-2-phenylchromene-8-carboxamide

Database IDs

• PubChem SID: 164274205
• PubChem CID: 8885589

CALCULATED PROPERTIES

• Acid pKa: 13.503685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.04817
• LogD (pH = 7.4): 4.0481696
• Log P: 4.04817
• Molar Refractivity: 103.7256 cm^3
• Polarizability: 39.149822 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds