2-hydroxy-3-[4-(propan-2-yl)phenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250406
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n1(c(nc2c(c1=O)cccc2)O)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)n1c(O)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H16N2O2/c1-11(2)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)18-17(19)21/h3-11H,1-2H3,(H,18,21)
• InChIKey: ZUAKYEINYRAVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[4-(propan-2-yl)phenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-hydroxy-3-(4-isopropylphenyl)quinazolin-4-one
• Synonyms: 2-hydroxy-3-(4-isopropylphenyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD07346331
• PubChem SID: 164306316
• PubChem CID: 16226760

CALCULATED PROPERTIES

• Acid pKa: 8.179787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.372575
• LogD (pH = 7.4): 4.306789
• Log P: 4.3734813
• Molar Refractivity: 83.3963 cm^3
• Polarizability: 30.627813 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.731

Product Information

• Purity: 95%