2-(furan-2-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 185879
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)c1occc1
• Canonical SMILES: O=c1[nH]c(nc2c1cccc2)c1ccco1
• InChI: InChI=1S/C12H8N2O2/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7H,(H,13,14,15)
• InChIKey: CHGWPLSMDGRLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241789
• PubChem CID: 722894

CALCULATED PROPERTIES

• Acid pKa: 10.85723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6878546
• LogD (pH = 7.4): 1.6877273
• Log P: 1.6878616
• Molar Refractivity: 60.4513 cm^3
• Polarizability: 21.44518 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds