4-methoxy-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]benzamide

• ChemBase ID: 224651
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H17N3O3/c1-24-14-8-6-13(7-9-14)17(22)19-10-11-21-12-20-16-5-3-2-4-15(16)18(21)23/h2-9,12H,10-11H2,1H3,(H,19,22)
• InChIKey: RAPOMCJNOIMJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-methoxy-N-[2-(4-oxoquinazolin-3-yl)ethyl]benzamide

Database IDs

• PubChem SID: 164280561
• PubChem CID: 52905177

CALCULATED PROPERTIES

• Acid pKa: 15.0599985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6646171
• LogD (pH = 7.4): 1.6667565
• Log P: 1.6667838
• Molar Refractivity: 92.3234 cm^3
• Polarizability: 33.6208 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds