7-(3-phenoxypropoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 220543
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCCCOc1ccccc1
• Canonical SMILES: O=c1c2cc(OCCCOc3ccccc3)ccc2nc2n1CCC2
• InChI: InChI=1S/C20H20N2O3/c23-20-17-14-16(9-10-18(17)21-19-8-4-11-22(19)20)25-13-5-12-24-15-6-2-1-3-7-15/h1-3,6-7,9-10,14H,4-5,8,11-13H2
• InChIKey: FGZXFGSQZTUAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-phenoxypropoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-(3-phenoxypropoxy)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164276453
• PubChem CID: 17572339

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7481015
• LogD (pH = 7.4): 2.7701685
• Log P: 2.7704575
• Molar Refractivity: 97.0627 cm^3
• Polarizability: 36.247387 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds