N-[7-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]hexanamide

• ChemBase ID: 193975
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: c12c(nc(NC(=O)CCCCC)nc2)CC(CC1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCCC(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H27N3O4/c1-4-5-6-7-21(27)25-22-23-13-16-17(24-22)10-15(11-18(16)26)14-8-9-19(28-2)20(12-14)29-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H,23,24,25,27)
• InChIKey: JBQRVJADBGSTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]hexanamide
• IUPAC Traditional name: N-[7-(3,4-dimethoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]hexanamide

Database IDs

• PubChem SID: 164249885
• PubChem CID: 5133538

CALCULATED PROPERTIES

• Acid pKa: 11.938426
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2877486
• LogD (pH = 7.4): 3.2877371
• Log P: 3.287749
• Molar Refractivity: 111.3761 cm^3
• Polarizability: 42.12815 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds