propan-2-yl 5-[({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 226788
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCc1oc(C(=O)OC(C)C)cc1
• Canonical SMILES: CC(OC(=O)c1ccc(o1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C20H20N2O5/c1-12(2)26-20(24)17-8-6-14(27-17)11-25-13-5-7-16-15(10-13)19(23)22-9-3-4-18(22)21-16/h5-8,10,12H,3-4,9,11H2,1-2H3
• InChIKey: HQKNVZKRWVKHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-[({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: isopropyl 5-[({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164282698
• PubChem CID: 71753940

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5270305
• LogD (pH = 7.4): 2.547758
• Log P: 2.5480292
• Molar Refractivity: 99.7188 cm^3
• Polarizability: 36.92136 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds