3-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]butanamide

• ChemBase ID: 225486
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)NCCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C15H19N3O2/c1-11(2)9-14(19)16-7-8-18-10-17-13-6-4-3-5-12(13)15(18)20/h3-6,10-11H,7-9H2,1-2H3,(H,16,19)
• InChIKey: JLVXQCASCYEKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]butanamide
• IUPAC Traditional name: 3-methyl-N-[2-(4-oxoquinazolin-3-yl)ethyl]butanamide

Database IDs

• PubChem SID: 164281396
• PubChem CID: 56763680

CALCULATED PROPERTIES

• Polarizability: 29.086916 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.350674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4002373
• LogD (pH = 7.4): 1.4023769
• Log P: 1.4024043
• Molar Refractivity: 78.9662 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds