3-[(4-ethenylphenyl)methyl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221540
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)Cc1ccc(C=C)cc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)Cc1ccc(cc1)C=C
• InChI: InChI=1S/C19H18N2O3/c1-4-13-5-7-14(8-6-13)11-21-12-20-16-10-18(24-3)17(23-2)9-15(16)19(21)22/h4-10,12H,1,11H2,2-3H3
• InChIKey: CUTRETVXGRIDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethenylphenyl)methyl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[(4-ethenylphenyl)methyl]-6,7-dimethoxyquinazolin-4-one

Database IDs

• PubChem SID: 164277450
• PubChem CID: 29147604

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.093693
• LogD (pH = 7.4): 3.0942435
• Log P: 3.0942504
• Molar Refractivity: 95.0214 cm^3
• Polarizability: 34.960613 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