6-hydroxy-2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 220044
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: [nH]1c(nc2c(c1=O)cc(cc2)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2ccc(cc2c(=O)[nH]1)O
• InChI: InChI=1S/C15H12N2O3/c1-20-11-5-2-9(3-6-11)14-16-13-7-4-10(18)8-12(13)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
• InChIKey: PYTKVJUHKQYRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-hydroxy-2-(4-methoxyphenyl)-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164275954
• PubChem CID: 17571901

CALCULATED PROPERTIES

• Acid pKa: 8.624988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.160145
• LogD (pH = 7.4): 2.14142
• Log P: 2.1663783
• Molar Refractivity: 76.5045 cm^3
• Polarizability: 27.691004 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds