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

• ChemBase ID: 219871
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H19N3O5/c25-20(22-10-13-3-6-17-18(8-13)29-12-28-17)11-27-14-4-5-16-15(9-14)21(26)24-7-1-2-19(24)23-16/h3-6,8-9H,1-2,7,10-12H2,(H,22,25)
• InChIKey: AEJUNQLYZUTICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275781
• PubChem CID: 17571747

CALCULATED PROPERTIES

• Acid pKa: 13.307649
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2883544
• LogD (pH = 7.4): 1.3086064
• Log P: 1.3088716
• Molar Refractivity: 104.8281 cm^3
• Polarizability: 39.30183 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds