benzyl 2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetate

• ChemBase ID: 220246
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C20H18N2O4/c23-19(26-12-14-5-2-1-3-6-14)13-25-15-8-9-17-16(11-15)20(24)22-10-4-7-18(22)21-17/h1-3,5-6,8-9,11H,4,7,10,12-13H2
• InChIKey: QCUBGZKASUBLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetate
• IUPAC Traditional name: benzyl 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetate

Database IDs

• PubChem SID: 164276156
• PubChem CID: 17572069

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3945088
• LogD (pH = 7.4): 2.414537
• Log P: 2.4147987
• Molar Refractivity: 97.1114 cm^3
• Polarizability: 36.347214 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