2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 1-benzofuran-2-carboxylate

• ChemBase ID: 223022
• Molecular Formular: C19H14N2O4
• Molecular Mass: 334.32546
• Monoisotopic Mass: 334.09535694
• SMILES: c1(=O)n(cnc2c1cccc2)CCOC(=O)c1oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)OCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H14N2O4/c22-18-14-6-2-3-7-15(14)20-12-21(18)9-10-24-19(23)17-11-13-5-1-4-8-16(13)25-17/h1-8,11-12H,9-10H2
• InChIKey: ATUARSCKOWQKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 1-benzofuran-2-carboxylate
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)ethyl 1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164278932
• PubChem CID: 30338158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8309312
• LogD (pH = 7.4): 2.8327174
• Log P: 2.8327403
• Molar Refractivity: 92.629 cm^3
• Polarizability: 35.226807 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds