N-benzyl-2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-methylacetamide

• ChemBase ID: 221918
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H21N3O4/c1-22(11-14-7-5-4-6-8-14)19(24)12-23-13-21-16-10-18(27-3)17(26-2)9-15(16)20(23)25/h4-10,13H,11-12H2,1-3H3
• InChIKey: FEBLNTMSRXHZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-methylacetamide
• IUPAC Traditional name: N-benzyl-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methylacetamide

Database IDs

• PubChem SID: 164277828
• PubChem CID: 17425526

CALCULATED PROPERTIES

• Acid pKa: 16.226131
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.475427
• LogD (pH = 7.4): 1.4759347
• Log P: 1.4759413
• Molar Refractivity: 103.0353 cm^3
• Polarizability: 38.203773 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds