4-[3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]benzamide

• ChemBase ID: 222087
• Molecular Formular: C20H20N4O5
• Molecular Mass: 396.3966
• Monoisotopic Mass: 396.14336976
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H20N4O5/c1-28-16-9-14-15(10-17(16)29-2)22-11-24(20(14)27)8-7-18(25)23-13-5-3-12(4-6-13)19(21)26/h3-6,9-11H,7-8H2,1-2H3,(H2,21,26)(H,23,25)
• InChIKey: ZURNHYIBFRWMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]benzamide
• IUPAC Traditional name: 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamido]benzamide

Database IDs

• PubChem SID: 164277997
• PubChem CID: 39377637

CALCULATED PROPERTIES

• Acid pKa: 13.511684
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6320001
• LogD (pH = 7.4): 0.63300055
• Log P: 0.63301355
• Molar Refractivity: 108.8622 cm^3
• Polarizability: 39.246372 Å^3
• Polar Surface Area: 123.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds