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

• ChemBase ID: 220036
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C22H23N3O4/c1-28-19-8-5-4-7-18(19)24-21(26)14-29-15-10-11-17-16(13-15)22(27)25-12-6-2-3-9-20(25)23-17/h4-5,7-8,10-11,13H,2-3,6,9,12,14H2,1H3,(H,24,26)
• InChIKey: HVYPKUHYPJLNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275946
• PubChem CID: 17571895

CALCULATED PROPERTIES

• Acid pKa: 11.61958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6945546
• LogD (pH = 7.4): 2.7099738
• Log P: 2.7101996
• Molar Refractivity: 111.6722 cm^3
• Polarizability: 41.14543 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds