N-(2-hydroxyphenyl)-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide

• ChemBase ID: 221760
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)Nc1c(O)cccc1)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)Nc2ccccc2O)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C22H21N3O4/c1-2-6-14-18(29-13-20(27)24-15-7-3-4-8-17(15)26)11-10-16-21(14)22(28)25-12-5-9-19(25)23-16/h2-4,7-8,10-11,26H,1,5-6,9,12-13H2,(H,24,27)
• InChIKey: VJTQPCORBPRBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyphenyl)-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide
• IUPAC Traditional name: N-(2-hydroxyphenyl)-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164277670
• PubChem CID: 29148167

CALCULATED PROPERTIES

• Acid pKa: 8.76566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7640762
• LogD (pH = 7.4): 2.7554364
• Log P: 2.7737389
• Molar Refractivity: 112.2752 cm^3
• Polarizability: 40.82752 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds