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

• ChemBase ID: 220484
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-2-3-6-11-21-19(24)14-26-15-9-10-17-16(13-15)20(25)23-12-7-4-5-8-18(23)22-17/h9-10,13H,2-8,11-12,14H2,1H3,(H,21,24)
• InChIKey: UHHHRENDOVUINV-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-pentylacetamide
• IUPAC Traditional name: 2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-pentylacetamide

Database IDs

• PubChem SID: 164276394
• PubChem CID: 17572288

CALCULATED PROPERTIES

• Acid pKa: 14.60414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6031234
• LogD (pH = 7.4): 2.6185694
• Log P: 2.6187701
• Molar Refractivity: 102.1252 cm^3
• Polarizability: 38.244545 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds