2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 222762
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C13H15N3O2/c1-9(2)15-12(17)7-16-8-14-11-6-4-3-5-10(11)13(16)18/h3-6,8-9H,7H2,1-2H3,(H,15,17)
• InChIKey: NAMSMTIPWPFCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-(4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164278672
• PubChem CID: 4809003

CALCULATED PROPERTIES

• Acid pKa: 14.863554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6153801
• LogD (pH = 7.4): 0.61650324
• Log P: 0.6165176
• Molar Refractivity: 69.767 cm^3
• Polarizability: 25.413717 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds