4-methoxy-N-{5-oxo-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl}benzamide

• ChemBase ID: 200291
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: c12c(nc(NC(=O)c3ccc(cc3)OC)nc2)CC(CC1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H25N3O3/c1-15(2)16-4-6-17(7-5-16)19-12-22-21(23(29)13-19)14-26-25(27-22)28-24(30)18-8-10-20(31-3)11-9-18/h4-11,14-15,19H,12-13H2,1-3H3,(H,26,27,28,30)
• InChIKey: RSHWJQRJWQYJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{5-oxo-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl}benzamide
• IUPAC Traditional name: N-[7-(4-isopropylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-methoxybenzamide

Database IDs

• PubChem SID: 164256201
• PubChem CID: 3551456

CALCULATED PROPERTIES

• Acid pKa: 9.6619835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5103335
• LogD (pH = 7.4): 4.508111
• Log P: 4.510362
• Molar Refractivity: 121.3443 cm^3
• Polarizability: 45.400215 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds