N-[7-(2,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]propanamide

• ChemBase ID: 199328
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c12c(nc(NC(=O)CC)nc2)CC(c2c(cc(cc2)OC)OC)CC1=O
• Canonical SMILES: CCC(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C19H21N3O4/c1-4-18(24)22-19-20-10-14-15(21-19)7-11(8-16(14)23)13-6-5-12(25-2)9-17(13)26-3/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,21,22,24)
• InChIKey: XBABNVIVIWOGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(2,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]propanamide
• IUPAC Traditional name: N-[7-(2,4-dimethoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]propanamide

Database IDs

• PubChem SID: 164255238
• PubChem CID: 3162744

CALCULATED PROPERTIES

• Acid pKa: 11.9408245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9540427
• LogD (pH = 7.4): 1.9540311
• Log P: 1.954043
• Molar Refractivity: 97.5731 cm^3
• Polarizability: 36.61833 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds