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

• ChemBase ID: 222908
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: c1(=O)n(cnc2c1cccc2)CCCOC(=O)c1oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)OCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H16N2O4/c23-19-15-7-2-3-8-16(15)21-13-22(19)10-5-11-25-20(24)18-12-14-6-1-4-9-17(14)26-18/h1-4,6-9,12-13H,5,10-11H2
• InChIKey: XAXSRIIVKBHJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278818
• PubChem CID: 30338661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.890618
• LogD (pH = 7.4): 2.8926737
• Log P: 2.8927
• Molar Refractivity: 97.4944 cm^3
• Polarizability: 37.06673 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds