2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase ID: 220482
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)N
• Canonical SMILES: NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C15H17N3O3/c16-13(19)9-21-10-5-6-12-11(8-10)15(20)18-7-3-1-2-4-14(18)17-12/h5-6,8H,1-4,7,9H2,(H2,16,19)
• InChIKey: CWIYNHZABZEEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC Traditional name: 2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276392
• PubChem CID: 17572286

CALCULATED PROPERTIES

• Acid pKa: 14.718374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6109783
• LogD (pH = 7.4): 0.6264256
• Log P: 0.6266263
• Molar Refractivity: 78.7539 cm^3
• Polarizability: 29.068405 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds