3-hydroxy-2-(phenoxymethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 121408
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: n1(c(=O)c2c(nc1COc1ccccc1)cccc2)O
• Canonical SMILES: O=c1n(O)c(COc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C15H12N2O3/c18-15-12-8-4-5-9-13(12)16-14(17(15)19)10-20-11-6-2-1-3-7-11/h1-9,19H,10H2
• InChIKey: DBENNQKBLNFIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215761
• PubChem CID: 946768

CALCULATED PROPERTIES

• Acid pKa: 5.7992926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.111408
• LogD (pH = 7.4): 0.74299866
• Log P: 2.2871623
• Molar Refractivity: 75.1166 cm^3
• Polarizability: 27.71985 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true