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

• ChemBase ID: 220305
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCCCc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-21(23-12-4-8-16-6-2-1-3-7-16)15-28-17-10-11-19-18(14-17)22(27)25-13-5-9-20(25)24-19/h1-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,(H,23,26)
• InChIKey: ZRZCUMLGZDHBCP-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-(3-phenylpropyl)acetamide
• IUPAC Traditional name: 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(3-phenylpropyl)acetamide

Database IDs

• PubChem SID: 164276215
• PubChem CID: 17572127

CALCULATED PROPERTIES

• Acid pKa: 14.667928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3983507
• LogD (pH = 7.4): 2.4186032
• Log P: 2.418868
• Molar Refractivity: 108.4172 cm^3
• Polarizability: 40.464005 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