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

• ChemBase ID: 220367
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H21N3O3/c1-14(15-6-3-2-4-7-15)22-20(25)13-27-16-9-10-18-17(12-16)21(26)24-11-5-8-19(24)23-18/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3,(H,22,25)
• InChIKey: RYUPVVUKHTYKPQ-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-(1-phenylethyl)acetamide
• IUPAC Traditional name: 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(1-phenylethyl)acetamide

Database IDs

• PubChem SID: 164276277
• PubChem CID: 17572184

CALCULATED PROPERTIES

• Acid pKa: 13.112805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.081696
• LogD (pH = 7.4): 2.1019478
• Log P: 2.1022131
• Molar Refractivity: 103.48 cm^3
• Polarizability: 38.622208 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