2-[(Z)-2-(furan-2-yl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 185480
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1(=O)[nH]c(nc2c1cccc2)/C=C\c1occc1
• Canonical SMILES: O=c1[nH]c(/C=C\c2ccco2)nc2c1cccc2
• InChI: InChI=1S/C14H10N2O2/c17-14-11-5-1-2-6-12(11)15-13(16-14)8-7-10-4-3-9-18-10/h1-9H,(H,15,16,17)/b8-7-
• InChIKey: FTAMMLQOOPFMCF-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(Z)-2-(furan-2-yl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(Z)-2-(furan-2-yl)ethenyl]-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164241390
• PubChem CID: 16396307

CALCULATED PROPERTIES

• Acid pKa: 9.9046755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1923964
• LogD (pH = 7.4): 2.1919389
• Log P: 2.193119
• Molar Refractivity: 70.197 cm^3
• Polarizability: 24.957186 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds