N-(3-methylbutyl)-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 223064
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H23N3O2/c1-13(2)9-10-18-16(21)8-5-11-20-12-19-15-7-4-3-6-14(15)17(20)22/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,18,21)
• InChIKey: FVUBMGPIELRMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278974
• PubChem CID: 34361856

CALCULATED PROPERTIES

• Acid pKa: 15.482534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9776673
• LogD (pH = 7.4): 1.9797007
• Log P: 1.9797267
• Molar Refractivity: 88.4762 cm^3
• Polarizability: 32.76419 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds