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

• ChemBase ID: 220314
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C16H17N3O3/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/h2,5-6,9H,1,3-4,7-8,10H2,(H,17,20)
• InChIKey: QRWPHKCPBARNOO-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-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(prop-2-en-1-yl)acetamide

Database IDs

• PubChem SID: 164276224
• PubChem CID: 17572136

CALCULATED PROPERTIES

• Acid pKa: 14.263221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67189765
• LogD (pH = 7.4): 0.6921501
• Log P: 0.6924148
• Molar Refractivity: 83.6113 cm^3
• Polarizability: 30.65486 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