N-(3,4-dimethoxyphenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220114
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H21N3O5/c1-27-17-8-5-13(10-18(17)28-2)22-20(25)12-29-14-6-7-16-15(11-14)21(26)24-9-3-4-19(24)23-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25)
• InChIKey: MAVABQRFRHLCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276024
• PubChem CID: 17571964

CALCULATED PROPERTIES

• Acid pKa: 12.610153
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6428763
• LogD (pH = 7.4): 1.6631236
• Log P: 1.663391
• Molar Refractivity: 108.9334 cm^3
• Polarizability: 40.012547 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