2-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 186162
• Molecular Formular: C17H12N2O3
• Molecular Mass: 292.28878
• Monoisotopic Mass: 292.08479225
• SMILES: c1(=O)[nH]c(nc2c1cccc2)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]c(/C=C/c2ccc3c(c2)OCO3)nc2c1cccc2
• InChI: InChI=1S/C17H12N2O3/c20-17-12-3-1-2-4-13(12)18-16(19-17)8-6-11-5-7-14-15(9-11)22-10-21-14/h1-9H,10H2,(H,18,19,20)/b8-6+
• InChIKey: GKMYRYKJYRENIU-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164242072
• PubChem CID: 5346561

CALCULATED PROPERTIES

• Acid pKa: 9.9595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.754138
• LogD (pH = 7.4): 2.7550952
• Log P: 2.756106
• Molar Refractivity: 83.573 cm^3
• Polarizability: 30.554184 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds