N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 219747
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H19N3O5/c25-20(22-13-3-6-17-18(10-13)28-9-8-27-17)12-29-14-4-5-16-15(11-14)21(26)24-7-1-2-19(24)23-16/h3-6,10-11H,1-2,7-9,12H2,(H,22,25)
• InChIKey: WHFFKPFJKOJUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275657
• PubChem CID: 16409639

CALCULATED PROPERTIES

• Acid pKa: 12.605521
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4713514
• LogD (pH = 7.4): 1.4915987
• Log P: 1.491866
• Molar Refractivity: 106.9644 cm^3
• Polarizability: 39.295704 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