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

• ChemBase ID: 220046
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C15H17N3O3/c1-17(2)14(19)9-21-10-5-6-12-11(8-10)15(20)18-7-3-4-13(18)16-12/h5-6,8H,3-4,7,9H2,1-2H3
• InChIKey: AZVPBZGNGYYLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275956
• PubChem CID: 17571903

CALCULATED PROPERTIES

• Acid pKa: 16.648996
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16432554
• LogD (pH = 7.4): 0.1845764
• Log P: 0.1848411
• Molar Refractivity: 79.3453 cm^3
• Polarizability: 29.068405 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds