2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}acetic acid

• ChemBase ID: 219915
• Molecular Formular: C18H16N2O5
• Molecular Mass: 340.33004
• Monoisotopic Mass: 340.10592162
• SMILES: c1(=O)n(c(nc2c1cc(OCC(=O)O)cc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)nc2c(c1=O)cc(cc2)OCC(=O)O
• InChI: InChI=1S/C18H16N2O5/c1-11-19-16-8-7-14(25-10-17(21)22)9-15(16)18(23)20(11)12-3-5-13(24-2)6-4-12/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: NKLOLAURIDRRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164275825
• PubChem CID: 17571784

CALCULATED PROPERTIES

• Acid pKa: 2.7249072
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8878427
• LogD (pH = 7.4): -1.6817769
• Log P: 1.8177158
• Molar Refractivity: 91.0752 cm^3
• Polarizability: 34.029716 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds