2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 2-methylpropanoate

• ChemBase ID: 222840
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(=O)n(cnc2c1cccc2)CCOC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)OCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C14H16N2O3/c1-10(2)14(18)19-8-7-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: DXZNCVRUZDRWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 2-methylpropanoate
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)ethyl 2-methylpropanoate

Database IDs

• PubChem SID: 164278750
• PubChem CID: 30338200

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9411545
• LogD (pH = 7.4): 1.9429406
• Log P: 1.9429634
• Molar Refractivity: 72.4413 cm^3
• Polarizability: 26.81776 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds