3-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-(2-oxopropoxy)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221113
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)COc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N2O5/c1-11(22)9-24-14-4-5-16-15(8-14)19(23)21(12(2)20-16)13-3-6-17-18(7-13)26-10-25-17/h3-8H,9-10H2,1-2H3
• InChIKey: GWQZWETXTPGGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-(2-oxopropoxy)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-(2-oxopropoxy)quinazolin-4-one

Database IDs

• PubChem SID: 164277023
• PubChem CID: 42507239

CALCULATED PROPERTIES

• Acid pKa: 18.275139
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9282458
• LogD (pH = 7.4): 1.928246
• Log P: 1.928246
• Molar Refractivity: 93.93 cm^3
• Polarizability: 35.373943 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds