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

• ChemBase ID: 219801
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCC
• Canonical SMILES: CCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C18H23N3O3/c1-2-9-19-17(22)12-24-13-7-8-15-14(11-13)18(23)21-10-5-3-4-6-16(21)20-15/h7-8,11H,2-6,9-10,12H2,1H3,(H,19,22)
• InChIKey: NWMDDRFAVSRJRI-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)-N-propylacetamide
• IUPAC Traditional name: 2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-propylacetamide

Database IDs

• PubChem SID: 164275711
• PubChem CID: 17571688

CALCULATED PROPERTIES

• Acid pKa: 14.448313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.713986
• LogD (pH = 7.4): 1.729432
• Log P: 1.7296327
• Molar Refractivity: 92.9232 cm^3
• Polarizability: 34.570866 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds