3-(3-methoxyphenyl)-2-methyl-6-(2-oxopropoxy)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 220962
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(C)nc2c(c1=O)cc(cc2)OCC(=O)C
• InChI: InChI=1S/C19H18N2O4/c1-12(22)11-25-16-7-8-18-17(10-16)19(23)21(13(2)20-18)14-5-4-6-15(9-14)24-3/h4-10H,11H2,1-3H3
• InChIKey: ATXVAXQVWLEICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-2-methyl-6-(2-oxopropoxy)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)-2-methyl-6-(2-oxopropoxy)quinazolin-4-one

Database IDs

• PubChem SID: 164276872
• PubChem CID: 42507068

CALCULATED PROPERTIES

• Acid pKa: 18.275139
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.147341
• LogD (pH = 7.4): 2.1473413
• Log P: 2.1473413
• Molar Refractivity: 94.6263 cm^3
• Polarizability: 35.394245 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds