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

• ChemBase ID: 219490
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-16(9-10-17-6-3-2-4-7-17)24-22(27)15-29-18-11-12-20-19(14-18)23(28)26-13-5-8-21(26)25-20/h2-4,6-7,11-12,14,16H,5,8-10,13,15H2,1H3,(H,24,27)
• InChIKey: VZMBWSVUCKQTHH-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-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164275400
• PubChem CID: 16409393

CALCULATED PROPERTIES

• Acid pKa: 14.615617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.814926
• LogD (pH = 7.4): 2.8351784
• Log P: 2.835443
• Molar Refractivity: 112.836 cm^3
• Polarizability: 42.303795 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds