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

• ChemBase ID: 220481
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCCc1occc1
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCCCc1ccco1
• InChI: InChI=1S/C20H21N3O4/c24-19(21-9-1-4-14-5-3-11-26-14)13-27-15-7-8-17-16(12-15)20(25)23-10-2-6-18(23)22-17/h3,5,7-8,11-12H,1-2,4,6,9-10,13H2,(H,21,24)
• InChIKey: MKCIUVFXKSJXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276391
• PubChem CID: 17572285

CALCULATED PROPERTIES

• Acid pKa: 14.218191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3026899
• LogD (pH = 7.4): 1.3229425
• Log P: 1.3232071
• Molar Refractivity: 100.9621 cm^3
• Polarizability: 37.37038 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds