N-(4-acetamidophenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 219728
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H20N4O4/c1-13(26)22-14-4-6-15(7-5-14)23-20(27)12-29-16-8-9-18-17(11-16)21(28)25-10-2-3-19(25)24-18/h4-9,11H,2-3,10,12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: MGEJTLIIHYJDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(4-acetamidophenyl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275638
• PubChem CID: 16409620

CALCULATED PROPERTIES

• Acid pKa: 12.610742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1959292
• LogD (pH = 7.4): 1.2161765
• Log P: 1.2164439
• Molar Refractivity: 110.87 cm^3
• Polarizability: 39.84682 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds