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

• ChemBase ID: 220289
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)NCCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-22(24-13-12-17-7-3-1-4-8-17)16-29-18-10-11-20-19(15-18)23(28)26-14-6-2-5-9-21(26)25-20/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14,16H2,(H,24,27)
• InChIKey: LDRSQDAJZLDQBV-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-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-(2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164276199
• PubChem CID: 17572111

CALCULATED PROPERTIES

• Acid pKa: 14.592948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.84779
• LogD (pH = 7.4): 2.863236
• Log P: 2.8634367
• Molar Refractivity: 113.0182 cm^3
• Polarizability: 42.303627 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds