5-(benzyloxy)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 247852
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c12c(=O)[nH]cnc1cccc2OCc1ccccc1
• Canonical SMILES: O=c1[nH]cnc2c1c(ccc2)OCc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c18-15-14-12(16-10-17-15)7-4-8-13(14)19-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17,18)
• InChIKey: NJNGAQRVESDVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-(benzyloxy)-3H-quinazolin-4-one
• Synonyms: 5-(benzyloxy)-3,4-dihydroquinazolin-4-one

Database IDs

• PubChem SID: 164303762
• PubChem CID: 71758326

CALCULATED PROPERTIES

• Acid pKa: 9.91706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2908506
• LogD (pH = 7.4): 2.2904117
• Log P: 2.2915437
• Molar Refractivity: 73.9752 cm^3
• Polarizability: 27.087303 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%