N-(2,5-dimethoxyphenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220082
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)OC
• InChI: InChI=1S/C21H21N3O5/c1-27-13-6-8-18(28-2)17(11-13)23-20(25)12-29-14-5-7-16-15(10-14)21(26)24-9-3-4-19(24)22-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,25)
• InChIKey: XZEWHXRFGYIGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275992
• PubChem CID: 17571935

CALCULATED PROPERTIES

• Acid pKa: 11.416561
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6428759
• LogD (pH = 7.4): 1.6630865
• Log P: 1.663391
• Molar Refractivity: 108.9334 cm^3
• Polarizability: 40.01216 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds