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

• ChemBase ID: 220993
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=O)OC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H20N2O6/c1-12(2)29-20(24)10-26-15-5-6-17-16(9-15)21(25)23(13(3)22-17)14-4-7-18-19(8-14)28-11-27-18/h4-9,12H,10-11H2,1-3H3
• InChIKey: BEVVCYMSBKDUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276903
• PubChem CID: 42507105

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5178974
• LogD (pH = 7.4): 2.5178976
• Log P: 2.5178976
• Molar Refractivity: 104.3154 cm^3
• Polarizability: 39.764423 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds