4-(4-oxo-2-propyl-3,4-dihydroquinazolin-3-yl)benzoic acid

• ChemBase ID: 191733
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1(c(=O)c2c(nc1CCC)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCc1nc2ccccc2c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H16N2O3/c1-2-5-16-19-15-7-4-3-6-14(15)17(21)20(16)13-10-8-12(9-11-13)18(22)23/h3-4,6-11H,2,5H2,1H3,(H,22,23)
• InChIKey: YGLNAHYGXYDDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-2-propyl-3,4-dihydroquinazolin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(4-oxo-2-propylquinazolin-3-yl)benzoic acid

Database IDs

• PubChem SID: 164247643
• PubChem CID: 905942

CALCULATED PROPERTIES

• Acid pKa: 4.065086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0106564
• LogD (pH = 7.4): 0.3372033
• Log P: 3.4577625
• Molar Refractivity: 88.5483 cm^3
• Polarizability: 32.602154 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds