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

• ChemBase ID: 220387
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H17N3O3/c23-18(20-13-5-2-1-3-6-13)12-25-14-8-9-16-15(11-14)19(24)22-10-4-7-17(22)21-16/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,20,23)
• InChIKey: KZJONKSRAXXBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276297
• PubChem CID: 17572201

CALCULATED PROPERTIES

• Acid pKa: 12.578973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9582188
• LogD (pH = 7.4): 1.978466
• Log P: 1.9787334
• Molar Refractivity: 96.007 cm^3
• Polarizability: 34.93761 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds