N-(3-methylbutyl)-6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanamide

• ChemBase ID: 222047
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(=O)n(cnc2c1cccc2)CCCCCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCCCCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H27N3O2/c1-15(2)11-12-20-18(23)10-4-3-7-13-22-14-21-17-9-6-5-8-16(17)19(22)24/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3,(H,20,23)
• InChIKey: QSGZIAXZYIULQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanamide
• IUPAC Traditional name: N-(3-methylbutyl)-6-(4-oxoquinazolin-3-yl)hexanamide

Database IDs

• PubChem SID: 164277957
• PubChem CID: 39377589

CALCULATED PROPERTIES

• Acid pKa: 15.591295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8668103
• LogD (pH = 7.4): 2.868838
• Log P: 2.868864
• Molar Refractivity: 97.6782 cm^3
• Polarizability: 36.444477 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds