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

• ChemBase ID: 226781
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C20H18N4O4/c21-19(26)12-3-5-13(6-4-12)22-18(25)11-28-14-7-8-16-15(10-14)20(27)24-9-1-2-17(24)23-16/h3-8,10H,1-2,9,11H2,(H2,21,26)(H,22,25)
• InChIKey: JHIYWOIUIGSDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282691
• PubChem CID: 71753933

CALCULATED PROPERTIES

• Acid pKa: 12.331543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80885905
• LogD (pH = 7.4): 0.82910424
• Log P: 0.8293738
• Molar Refractivity: 105.0854 cm^3
• Polarizability: 37.815044 Å^3
• Polar Surface Area: 114.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds