2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase ID: 220313
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-18(11-12-19-8-4-2-5-9-19)26-24(29)17-31-20-13-14-22-21(16-20)25(30)28-15-7-3-6-10-23(28)27-22/h2,4-5,8-9,13-14,16,18H,3,6-7,10-12,15,17H2,1H3,(H,26,29)
• InChIKey: DEXZMHLACSSEIF-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-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164276223
• PubChem CID: 17572135

CALCULATED PROPERTIES

• Acid pKa: 14.61562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7089336
• LogD (pH = 7.4): 3.7243795
• Log P: 3.7245803
• Molar Refractivity: 122.038 cm^3
• Polarizability: 45.984932 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