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

• ChemBase ID: 222991
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(=O)n(cnc2c1cccc2)CCOC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)OCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H16N2O4/c1-23-16-9-5-3-7-14(16)18(22)24-11-10-20-12-19-15-8-4-2-6-13(15)17(20)21/h2-9,12H,10-11H2,1H3
• InChIKey: APXPMJBQQPEHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278901
• PubChem CID: 30337935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5941353
• LogD (pH = 7.4): 2.5959215
• Log P: 2.5959444
• Molar Refractivity: 90.3736 cm^3
• Polarizability: 33.375732 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds