3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(4-phenylbutan-2-yl)propanamide

• ChemBase ID: 222122
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C23H27N3O4/c1-16(9-10-17-7-5-4-6-8-17)25-22(27)11-12-26-15-24-19-14-21(30-3)20(29-2)13-18(19)23(26)28/h4-8,13-16H,9-12H2,1-3H3,(H,25,27)
• InChIKey: OPIMDDMHXBAJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278032
• PubChem CID: 42648957

CALCULATED PROPERTIES

• Acid pKa: 14.943571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6380694
• LogD (pH = 7.4): 2.63907
• Log P: 2.639083
• Molar Refractivity: 116.6128 cm^3
• Polarizability: 43.71836 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds