1-[7-(2-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N,N-dimethylmethanesulfonamide

• ChemBase ID: 333094
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c12c([nH]c(n1)CS(=O)(=O)N(C)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H22N4O4S/c1-21(2)26(23,24)10-15-19-13-8-11(9-18-17(22)16(13)20-15)12-6-4-5-7-14(12)25-3/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: DBJNIQXTDAGDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.314166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09448054
• LogD (pH = 7.4): 0.09757614
• Log P: 0.097662866
• Molar Refractivity: 97.7011 cm^3
• Polarizability: 37.724358 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -3.19
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4