2-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 185619
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(=O)[nH]c(nc2c1cccc2)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H14N2O2/c1-21-13-9-6-12(7-10-13)8-11-16-18-15-5-3-2-4-14(15)17(20)19-16/h2-11H,1H3,(H,18,19,20)/b11-8+
• InChIKey: LSZNCJFMLYCZKP-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241529
• PubChem CID: 5336421

CALCULATED PROPERTIES

• Acid pKa: 9.960045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9729815
• LogD (pH = 7.4): 2.9741979
• Log P: 2.9752011
• Molar Refractivity: 84.2693 cm^3
• Polarizability: 30.603815 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds