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

• ChemBase编号: 431118
• 分子式: C10H16N4O3S
• 平均质量: 272.32404
• 单一同位素质量: 272.09431139
• SMILES: S(=O)(=O)(Cc1nc2c([nH]1)CCCNC2=O)N(C)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CS(=O)(=O)N(C)C
• InChI: InChI=1S/C10H16N4O3S/c1-14(2)18(16,17)6-8-12-7-4-3-5-11-10(15)9(7)13-8/h3-6H2,1-2H3,(H,11,15)(H,12,13)
• InChIKey: QJUBVFGQSJQXEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.688958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2440976
• LogD (pH = 7.4): -1.2436467
• Log P: -1.2434427
• 摩尔折射率: 66.6713 cm^3
• 极化性: 25.752024 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: -1.18
• LOG S: -1.49
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2