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

• ChemBase ID: 220385
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N
• Canonical SMILES: NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C13H13N3O3/c14-11(17)7-19-8-3-4-10-9(6-8)13(18)16-5-1-2-12(16)15-10/h3-4,6H,1-2,5,7H2,(H2,14,17)
• InChIKey: HHIOSHRCGOVFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276295
• PubChem CID: 17572199

CALCULATED PROPERTIES

• Acid pKa: 14.7183695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28303003
• LogD (pH = 7.4): -0.26277575
• Log P: -0.26251104
• Molar Refractivity: 69.5519 cm^3
• Polarizability: 25.407679 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds