2-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-N-methylethane-1-sulfonamide

• ChemBase编号: 401170
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: S(=O)(=O)(CCNCc1nc2c([nH]1)c(c(cc2)C)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C13H20N4O2S/c1-9-4-5-11-13(10(9)2)17-12(16-11)8-15-6-7-20(18,19)14-3/h4-5,14-15H,6-8H2,1-3H3,(H,16,17)
• InChIKey: XJWPMGFDOYHFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-{[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}-N-methylethanesulfonamide
• 别名: 2-{[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}-N-methylethanesulfonamide

理论计算性质

Provided by Chembridge

• LOG S: -1.56
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 1.41

JChem

• 摩尔折射率: 78.7443 cm^3
• 极化性: 32.367355 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.537879
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.81261206
• LogD (pH = 7.4): 0.46668738
• Log P: 0.58695287