ethyl 3-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]benzoate

• ChemBase ID: 220515
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc(C(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C22H21N3O5/c1-2-29-22(28)14-5-3-6-15(11-14)23-20(26)13-30-16-8-9-18-17(12-16)21(27)25-10-4-7-19(25)24-18/h3,5-6,8-9,11-12H,2,4,7,10,13H2,1H3,(H,23,26)
• InChIKey: FCWVFDHZNGPFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276425
• PubChem CID: 17572316

CALCULATED PROPERTIES

• Acid pKa: 12.404213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3185039
• LogD (pH = 7.4): 2.3387496
• Log P: 2.3390183
• Molar Refractivity: 112.7809 cm^3
• Polarizability: 41.23567 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds