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

• ChemBase ID: 220527
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H19N3O4/c1-13(25)14-4-2-5-15(10-14)22-20(26)12-28-16-7-8-18-17(11-16)21(27)24-9-3-6-19(24)23-18/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,22,26)
• InChIKey: ZSJYMYGSVJJVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276437
• PubChem CID: 17572327

CALCULATED PROPERTIES

• Acid pKa: 12.462011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5158664
• LogD (pH = 7.4): 1.5361127
• Log P: 1.536381
• Molar Refractivity: 106.4098 cm^3
• Polarizability: 38.688522 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds