N-(3-acetylphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase ID: 220450
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C23H23N3O4/c1-15(27)16-6-5-7-17(12-16)24-22(28)14-30-18-9-10-20-19(13-18)23(29)26-11-4-2-3-8-21(26)25-20/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,24,28)
• InChIKey: WJTQMWYMFAGQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276360
• PubChem CID: 17572254

CALCULATED PROPERTIES

• Acid pKa: 12.462011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4098735
• LogD (pH = 7.4): 2.425314
• Log P: 2.4255183
• Molar Refractivity: 115.6118 cm^3
• Polarizability: 42.360703 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds