4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 664027
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc(cc1)S(=O)(=O)N(C)C)(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-17(2)9-13-14(16(22)18-10-17)20-15(19-13)11-5-7-12(8-6-11)25(23,24)21(3)4/h5-8H,9-10H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: GPHLYMNLCIUXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-(7,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)-N,N-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.744765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3835402
• LogD (pH = 7.4): 1.3678054
• Log P: 1.3846202
• Molar Refractivity: 106.4806 cm^3
• Polarizability: 37.706463 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -4.0
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2