2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 221707
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H21N3O5/c1-26-14-6-4-13(5-7-14)10-21-19(24)11-23-12-22-16-9-18(28-3)17(27-2)8-15(16)20(23)25/h4-9,12H,10-11H2,1-3H3,(H,21,24)
• InChIKey: BXKLRBYFUYUNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164277617
• PubChem CID: 29148034

CALCULATED PROPERTIES

• Acid pKa: 14.369677
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0940804
• LogD (pH = 7.4): 1.0945874
• Log P: 1.0945939
• Molar Refractivity: 104.6018 cm^3
• Polarizability: 38.90643 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds