6,7-dimethoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221805
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)C/C=C/c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H18N2O3/c1-23-17-11-15-16(12-18(17)24-2)20-13-21(19(15)22)10-6-9-14-7-4-3-5-8-14/h3-9,11-13H,10H2,1-2H3/b9-6+
• InChIKey: ZFHFDRGTHYEDDH-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-3-[(2E)-3-phenylprop-2-en-1-yl]quinazolin-4-one

Database IDs

• PubChem SID: 164277715
• PubChem CID: 29148303

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9664514
• LogD (pH = 7.4): 2.9674513
• Log P: 2.9674642
• Molar Refractivity: 95.6537 cm^3
• Polarizability: 34.965183 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds