2-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}acetic acid

• ChemBase ID: 221232
• Molecular Formular: C18H14N2O6
• Molecular Mass: 354.31356
• Monoisotopic Mass: 354.08518618
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N2O6/c1-10-19-14-4-3-12(24-8-17(21)22)7-13(14)18(23)20(10)11-2-5-15-16(6-11)26-9-25-15/h2-7H,8-9H2,1H3,(H,21,22)
• InChIKey: OHFYAPXJZZVQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164277142
• PubChem CID: 42507381

CALCULATED PROPERTIES

• Acid pKa: 2.6878874
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1381248
• LogD (pH = 7.4): -1.9032434
• Log P: 1.5986205
• Molar Refractivity: 90.3789 cm^3
• Polarizability: 34.032814 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds