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

• ChemBase ID: 221552
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C22H25N3O4/c1-15(9-10-16-7-5-4-6-8-16)24-21(26)13-25-14-23-18-12-20(29-3)19(28-2)11-17(18)22(25)27/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,24,26)
• InChIKey: HHCODBSNRHXJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277462
• PubChem CID: 16371762

CALCULATED PROPERTIES

• Acid pKa: 14.724968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4015567
• LogD (pH = 7.4): 2.4020636
• Log P: 2.40207
• Molar Refractivity: 111.9134 cm^3
• Polarizability: 41.880108 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