N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)hexanamide

• ChemBase ID: 194564
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: c12c(nc(NC(=O)CCCCC)nc2)CC(CC1=O)(C)C
• Canonical SMILES: CCCCCC(=O)Nc1ncc2c(n1)CC(CC2=O)(C)C
• InChI: InChI=1S/C16H23N3O2/c1-4-5-6-7-14(21)19-15-17-10-11-12(18-15)8-16(2,3)9-13(11)20/h10H,4-9H2,1-3H3,(H,17,18,19,21)
• InChIKey: BPFMCZARKSQUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)hexanamide
• IUPAC Traditional name: N-(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)hexanamide

Database IDs

• PubChem SID: 164250474
• PubChem CID: 3788495

CALCULATED PROPERTIES

• Acid pKa: 11.938567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7693343
• LogD (pH = 7.4): 2.7693229
• Log P: 2.7693348
• Molar Refractivity: 82.8298 cm^3
• Polarizability: 31.173666 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds