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

• ChemBase编号: 562638
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}benzenesulfonamide
• 别名: 4-(7,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.727752
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9361768
• LogD (pH = 7.4): 0.919759
• Log P: 0.937268
• 摩尔折射率: 96.6872 cm^3
• 极化性: 34.03697 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.7
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 2