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

• ChemBase ID: 219600
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)7-8-19-17(22)11-24-13-5-6-15-14(10-13)18(23)21-9-3-4-16(21)20-15/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,19,22)
• InChIKey: ZPCXDEFFEYHJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275510
• PubChem CID: 16409497

CALCULATED PROPERTIES

• Acid pKa: 14.603756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5515659
• LogD (pH = 7.4): 1.5718185
• Log P: 1.5720831
• Molar Refractivity: 92.8708 cm^3
• Polarizability: 34.570866 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds