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

• ChemBase ID: 222279
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-27-18-12-16-17(13-19(18)28-2)23-14-24(21(16)26)11-9-20(25)22-10-8-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,22,25)
• InChIKey: KYYCKLSLGLVHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278189
• PubChem CID: 39377886

CALCULATED PROPERTIES

• Acid pKa: 14.912995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7769258
• LogD (pH = 7.4): 1.7779263
• Log P: 1.7779392
• Molar Refractivity: 107.593 cm^3
• Polarizability: 40.042553 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds