N-{5-oxo-2-phenyl-5H-chromeno[4,3-d]pyrimidin-4-yl}acetamide

• ChemBase ID: 193496
• Molecular Formular: C19H13N3O3
• Molecular Mass: 331.32482
• Monoisotopic Mass: 331.09569129
• SMILES: c12c(nc(nc1NC(=O)C)c1ccccc1)c1c(oc2=O)cccc1
• Canonical SMILES: CC(=O)Nc1nc(nc2c1c(=O)oc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C19H13N3O3/c1-11(23)20-18-15-16(13-9-5-6-10-14(13)25-19(15)24)21-17(22-18)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21,22,23)
• InChIKey: TXZRQPPQZAJROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-oxo-2-phenyl-5H-chromeno[4,3-d]pyrimidin-4-yl}acetamide
• IUPAC Traditional name: N-{5-oxo-2-phenylchromeno[4,3-d]pyrimidin-4-yl}acetamide

Database IDs

• PubChem SID: 164249406
• PubChem CID: 805000

CALCULATED PROPERTIES

• Acid pKa: 11.297593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.020739
• LogD (pH = 7.4): 4.0206895
• Log P: 4.020743
• Molar Refractivity: 103.819 cm^3
• Polarizability: 36.496296 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds