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

• ChemBase ID: 562638
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc(cc1)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C15H18N4O3S/c1-15(2)7-11-12(14(20)17-8-15)19-13(18-11)9-3-5-10(6-4-9)23(16,21)22/h3-6H,7-8H2,1-2H3,(H,17,20)(H,18,19)(H2,16,21,22)
• InChIKey: LSFDHIHMZHJJEY-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}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}benzenesulfonamide
• Synonyms: 4-(7,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.727752
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9361768
• LogD (pH = 7.4): 0.919759
• Log P: 0.937268
• Molar Refractivity: 96.6872 cm^3
• Polarizability: 34.03697 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.24
• LOG S: -2.7
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 2