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编号: 664027
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 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

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

理论计算性质

JChem

• Acid pKa: 8.744765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3835402
• LogD (pH = 7.4): 1.3678054
• Log P: 1.3846202
• 摩尔折射率: 106.4806 cm^3
• 极化性: 37.706463 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 2.12
• LOG S: -4.0
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2