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

• ChemBase ID: 222218
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NCCC(C)C
• InChI: InChI=1S/C18H25N3O4/c1-12(2)5-7-19-17(22)6-8-21-11-20-14-10-16(25-4)15(24-3)9-13(14)18(21)23/h9-12H,5-8H2,1-4H3,(H,19,22)
• InChIKey: ZDZRWTZDPKIQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278128
• PubChem CID: 39377809

CALCULATED PROPERTIES

• Acid pKa: 14.909657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3747095
• LogD (pH = 7.4): 1.3757101
• Log P: 1.3757229
• Molar Refractivity: 96.6476 cm^3
• Polarizability: 35.99538 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