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

• ChemBase ID: 192017
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: n1(c(=O)c2c(nc1CCCCC)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCCCc1nc2ccccc2c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H20N2O3/c1-2-3-4-9-18-21-17-8-6-5-7-16(17)19(23)22(18)15-12-10-14(11-13-15)20(24)25/h5-8,10-13H,2-4,9H2,1H3,(H,24,25)
• InChIKey: FTHCCEBOKJEOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247927
• PubChem CID: 1609911

CALCULATED PROPERTIES

• Acid pKa: 4.065083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8997922
• LogD (pH = 7.4): 1.2263396
• Log P: 4.3469
• Molar Refractivity: 97.7503 cm^3
• Polarizability: 36.281425 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds