7-(2-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepine-2-carboxamide

• ChemBase ID: 383195
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C22H22N4O3/c1-13-7-3-5-9-16(13)25-22(28)20-24-17-11-14(12-23-21(27)19(17)26-20)15-8-4-6-10-18(15)29-2/h3-10,14H,11-12H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
• InChIKey: PGZLPDXIQKQBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepine-2-carboxamide
• IUPAC Traditional name: 7-(2-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepine-2-carboxamide
• Synonyms: 7-(2-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.244296
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.824984
• LogD (pH = 7.4): 2.1423345
• Log P: 2.88745
• Molar Refractivity: 111.6397 cm^3
• Polarizability: 41.208397 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.27
• LOG S: -3.98
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4