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

• ChemBase ID: 219380
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C22H23N3O3/c1-14(2)15-5-7-16(8-6-15)23-21(26)13-28-17-9-10-19-18(12-17)22(27)25-11-3-4-20(25)24-19/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,23,26)
• InChIKey: KRPHILCZNWFGIK-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-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275290
• PubChem CID: 16409283

CALCULATED PROPERTIES

• Acid pKa: 12.653881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.203228
• LogD (pH = 7.4): 3.2234755
• Log P: 3.2237427
• Molar Refractivity: 110.1978 cm^3
• Polarizability: 40.374474 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds