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

• ChemBase ID: 226299
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C21H23N3O4/c1-14-23-17-12-19(28-3)18(27-2)11-16(17)21(26)24(14)13-20(25)22-10-9-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25)
• InChIKey: QXUQTRIYYQKYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282209
• PubChem CID: 71692251

CALCULATED PROPERTIES

• Acid pKa: 14.759629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5888896
• LogD (pH = 7.4): 1.5896158
• Log P: 1.5896251
• Molar Refractivity: 107.3841 cm^3
• Polarizability: 40.04223 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds