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

• ChemBase ID: 220138
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCCc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-20(22-11-10-15-5-2-1-3-6-15)14-27-16-8-9-18-17(13-16)21(26)24-12-4-7-19(24)23-18/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,25)
• InChIKey: OSGIFXKHUUECJS-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-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164276048
• PubChem CID: 17571982

CALCULATED PROPERTIES

• Acid pKa: 14.592945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9537821
• LogD (pH = 7.4): 1.9740347
• Log P: 1.9742993
• Molar Refractivity: 103.8162 cm^3
• Polarizability: 38.624645 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds