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

• ChemBase ID: 220045
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C22H23N3O3/c26-21(23-14-16-7-3-1-4-8-16)15-28-17-10-11-19-18(13-17)22(27)25-12-6-2-5-9-20(25)24-19/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14-15H2,(H,23,26)
• InChIKey: UBNYIHAJWPMMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275955
• PubChem CID: 17571902

CALCULATED PROPERTIES

• Acid pKa: 13.646559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5591288
• LogD (pH = 7.4): 2.5745745
• Log P: 2.5747755
• Molar Refractivity: 108.2632 cm^3
• Polarizability: 40.461826 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds