3-methyl-N-(1-methyl-1H-pyrazol-4-yl)-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase ID: 225887
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)Nc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C21H17N3O3/c1-13-18(25)16-9-6-10-17(21(26)23-15-11-22-24(2)12-15)20(16)27-19(13)14-7-4-3-5-8-14/h3-12H,1-2H3,(H,23,26)
• InChIKey: VSWATQVCXQMWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(1-methyl-1H-pyrazol-4-yl)-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC Traditional name: 3-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-2-phenylchromene-8-carboxamide

Database IDs

• PubChem SID: 164281797
• PubChem CID: 51114238

CALCULATED PROPERTIES

• Acid pKa: 11.327849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8826575
• LogD (pH = 7.4): 2.882631
• Log P: 2.8826804
• Molar Refractivity: 115.7652 cm^3
• Polarizability: 38.288017 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds