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

• ChemBase ID: 221315
• Molecular Formular: C25H20N2O6
• Molecular Mass: 444.4361
• Monoisotopic Mass: 444.13213637
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=O)OCc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(OCc1ccccc1)COc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H20N2O6/c1-16-26-21-9-8-19(30-14-24(28)31-13-17-5-3-2-4-6-17)12-20(21)25(29)27(16)18-7-10-22-23(11-18)33-15-32-22/h2-12H,13-15H2,1H3
• InChIKey: LAGVWEWVMNTJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277225
• PubChem CID: 42507470

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4689875
• LogD (pH = 7.4): 3.4689877
• Log P: 3.4689877
• Molar Refractivity: 119.7606 cm^3
• Polarizability: 45.637543 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds