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

• ChemBase ID: 219932
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCC
• Canonical SMILES: CCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C16H19N3O3/c1-2-7-17-15(20)10-22-11-5-6-13-12(9-11)16(21)19-8-3-4-14(19)18-13/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,20)
• InChIKey: IBBCXSALDAJWTH-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-propylacetamide
• IUPAC Traditional name: 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-propylacetamide

Database IDs

• PubChem SID: 164275842
• PubChem CID: 17571799

CALCULATED PROPERTIES

• Acid pKa: 14.448309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8199781
• LogD (pH = 7.4): 0.84023064
• Log P: 0.84049535
• Molar Refractivity: 83.7212 cm^3
• Polarizability: 30.90127 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds