2-(2-oxo-2-phenylethoxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 220485
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C21H20N2O3/c24-19(15-7-3-1-4-8-15)14-26-16-10-11-18-17(13-16)21(25)23-12-6-2-5-9-20(23)22-18/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2
• InChIKey: VRBGJBVXRIEJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2-phenylethoxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-(2-oxo-2-phenylethoxy)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164276395
• PubChem CID: 17572289

CALCULATED PROPERTIES

• Acid pKa: 16.690212
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1720004
• LogD (pH = 7.4): 3.1876051
• Log P: 3.187808
• Molar Refractivity: 100.7488 cm^3
• Polarizability: 37.462074 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds