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

• ChemBase ID: 194291
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: [nH]1c(nc2c(c1=O)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
• InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250201
• PubChem CID: 388017

CALCULATED PROPERTIES

• Acid pKa: 11.271945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.468374
• LogD (pH = 7.4): 2.4698722
• Log P: 2.4699438
• Molar Refractivity: 74.5236 cm^3
• Polarizability: 27.074186 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds