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

• ChemBase编号: 627936
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 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

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

理论计算性质

JChem

• Acid pKa: 9.525995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8639556
• LogD (pH = 7.4): 0.8669798
• Log P: 0.8699023
• 摩尔折射率: 90.7482 cm^3
• 极化性: 35.141888 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.43
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 3