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

• ChemBase ID: 220033
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H16N2O3/c22-17(13-5-2-1-3-6-13)12-24-14-8-9-16-15(11-14)19(23)21-10-4-7-18(21)20-16/h1-3,5-6,8-9,11H,4,7,10,12H2
• InChIKey: FDUKINWBPYGXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275943
• PubChem CID: 17571892

CALCULATED PROPERTIES

• Acid pKa: 16.690212
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2779386
• LogD (pH = 7.4): 2.298403
• Log P: 2.2986705
• Molar Refractivity: 91.5468 cm^3
• Polarizability: 33.783016 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds