2-(4-hydroxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 185423
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: N1C(=O)c2c(NC1c1ccc(cc1)O)cccc2
• Canonical SMILES: Oc1ccc(cc1)C1NC(=O)c2c(N1)cccc2
• InChI: InChI=1S/C14H12N2O2/c17-10-7-5-9(6-8-10)13-15-12-4-2-1-3-11(12)14(18)16-13/h1-8,13,15,17H,(H,16,18)
• InChIKey: UYBVPYFAXHSIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one

Database IDs

• PubChem SID: 164241333
• PubChem CID: 2793325

CALCULATED PROPERTIES

• Acid pKa: 9.468036
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7455547
• LogD (pH = 7.4): 2.7419255
• Log P: 2.7456012
• Molar Refractivity: 69.589 cm^3
• Polarizability: 25.604448 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds