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

• ChemBase ID: 831825
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C(=O)N
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C(=O)N
• InChI: InChI=1S/C15H16N4O3/c1-22-11-5-3-2-4-9(11)8-6-10-12(15(21)17-7-8)19-14(18-10)13(16)20/h2-5,8H,6-7H2,1H3,(H2,16,20)(H,17,21)(H,18,19)
• InChIKey: YAIJABBSNQQXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7786875
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.113291845
• LogD (pH = 7.4): -0.40200126
• Log P: 0.13278402
• Molar Refractivity: 80.1434 cm^3
• Polarizability: 29.722881 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.31
• LOG S: -2.96
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 3