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

• ChemBase ID: 220047
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)C
• Canonical SMILES: CC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C14H14N2O3/c1-9(17)8-19-10-4-5-12-11(7-10)14(18)16-6-2-3-13(16)15-12/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: DOVMHVMWNQUFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275957
• PubChem CID: 17571904

CALCULATED PROPERTIES

• Acid pKa: 18.275131
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8532456
• LogD (pH = 7.4): 0.8737885
• Log P: 0.8740571
• Molar Refractivity: 71.2808 cm^3
• Polarizability: 26.082989 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds