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

• ChemBase ID: 220040
• Molecular Formular: C20H17N3O5
• Molecular Mass: 379.36608
• Monoisotopic Mass: 379.11682066
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C20H17N3O5/c24-19(21-12-3-6-16-17(8-12)28-11-27-16)10-26-13-4-5-15-14(9-13)20(25)23-7-1-2-18(23)22-15/h3-6,8-9H,1-2,7,10-11H2,(H,21,24)
• InChIKey: NMNMTRPCZLZDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275950
• PubChem CID: 17571898

CALCULATED PROPERTIES

• Acid pKa: 12.583848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5814523
• LogD (pH = 7.4): 1.6016995
• Log P: 1.601967
• Molar Refractivity: 101.7739 cm^3
• Polarizability: 37.462105 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds