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

• ChemBase ID: 220068
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCCCOC(C)C
• InChI: InChI=1S/C19H25N3O4/c1-13(2)25-10-4-8-20-18(23)12-26-14-6-7-16-15(11-14)19(24)22-9-3-5-17(22)21-16/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,20,23)
• InChIKey: LAUKLSHXGRMBLC-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-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275978
• PubChem CID: 17571923

CALCULATED PROPERTIES

• Acid pKa: 14.603069
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.727015
• LogD (pH = 7.4): 0.7472675
• Log P: 0.74753225
• Molar Refractivity: 99.5249 cm^3
• Polarizability: 37.1246 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds