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

• ChemBase ID: 220355
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C23H25N3O3/c1-2-3-5-16-7-9-17(10-8-16)24-22(27)15-29-18-11-12-20-19(14-18)23(28)26-13-4-6-21(26)25-20/h7-12,14H,2-6,13,15H2,1H3,(H,24,27)
• InChIKey: SYPSWYWMVDJERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276265
• PubChem CID: 17572174

CALCULATED PROPERTIES

• Acid pKa: 12.658102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8053463
• LogD (pH = 7.4): 3.825594
• Log P: 3.8258607
• Molar Refractivity: 114.8512 cm^3
• Polarizability: 42.214664 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