N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methanesulfonyl-N-methylacetamide

• ChemBase编号: 645501
• 分子式: C13H16FN3O3S
• 平均质量: 313.3478432
• 单一同位素质量: 313.08964061
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)CS(=O)(=O)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)CS(=O)(=O)C)C
• InChI: InChI=1S/C13H16FN3O3S/c1-17(13(18)8-21(2,19)20)6-5-12-15-10-4-3-9(14)7-11(10)16-12/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
• InChIKey: KQBQNFXGXRBERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methanesulfonyl-N-methylacetamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methanesulfonyl-N-methylacetamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.561337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49282694
• LogD (pH = 7.4): -0.2952466
• Log P: -0.26239884
• 摩尔折射率: 75.7501 cm^3
• 极化性: 30.794764 Å^3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.93
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5