ethyl 4-[({1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yloxy}carbonyl)amino]benzoate

• ChemBase ID: 189370
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: C12=Nc3c(CN1CCC2OC(=O)Nc1ccc(C(=O)OCC)cc1)cccc3
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)OC1CCN2C1=Nc1ccccc1C2
• InChI: InChI=1S/C21H21N3O4/c1-2-27-20(25)14-7-9-16(10-8-14)22-21(26)28-18-11-12-24-13-15-5-3-4-6-17(15)23-19(18)24/h3-10,18H,2,11-13H2,1H3,(H,22,26)
• InChIKey: ZMKUFSXTFSGVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[({1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yloxy}carbonyl)amino]benzoate
• IUPAC Traditional name: ethyl 4-[({1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yloxy}carbonyl)amino]benzoate

Database IDs

• PubChem SID: 164245280
• PubChem CID: 3818629

CALCULATED PROPERTIES

• Acid pKa: 12.622813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9292351
• LogD (pH = 7.4): 3.166976
• Log P: 3.371702
• Molar Refractivity: 107.3586 cm^3
• Polarizability: 39.51822 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds