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

• ChemBase ID: 220217
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCCCc1ccccc1
• Canonical SMILES: O=c1c2cc(OCCCc3ccccc3)ccc2nc2n1CCC2
• InChI: InChI=1S/C20H20N2O2/c23-20-17-14-16(24-13-5-8-15-6-2-1-3-7-15)10-11-18(17)21-19-9-4-12-22(19)20/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2
• InChIKey: AZHOJGUVEONKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276127
• PubChem CID: 17572044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5017788
• LogD (pH = 7.4): 3.523862
• Log P: 3.5241513
• Molar Refractivity: 95.6137 cm^3
• Polarizability: 35.492516 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds