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

• ChemBase ID: 219226
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C18H17N3O4/c22-17(19-10-13-3-2-8-24-13)11-25-12-5-6-15-14(9-12)18(23)21-7-1-4-16(21)20-15/h2-3,5-6,8-9H,1,4,7,10-11H2,(H,19,22)
• InChIKey: PXXPOEDZPPDXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275136
• PubChem CID: 16409140

CALCULATED PROPERTIES

• Acid pKa: 12.081869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7253675
• LogD (pH = 7.4): 0.7456121
• Log P: 0.7458848
• Molar Refractivity: 91.4521 cm^3
• Polarizability: 33.704865 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds