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

• ChemBase ID: 627936
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c12c([nH]c(n1)Cc1ccc(S(=O)(=O)N)cc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1ccc(cc1)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C16H20N4O3S/c1-16(2)8-12-14(15(21)18-9-16)20-13(19-12)7-10-3-5-11(6-4-10)24(17,22)23/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,20)(H2,17,22,23)
• InChIKey: ZFYJXQCOMNXNIY-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}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}methyl)benzenesulfonamide
• Synonyms: 4-[(7,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.525995
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8639556
• LogD (pH = 7.4): 0.8669798
• Log P: 0.8699023
• Molar Refractivity: 90.7482 cm^3
• Polarizability: 35.141888 Å^3
• Polar Surface Area: 117.94 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: 0.81
• LOG S: -2.43
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 3