N-[2-(dimethylsulfamoyl)ethyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase编号: 510717
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N4O3S/c1-10-16-12-5-4-11(8-13(12)17-10)9-14(19)15-6-7-22(20,21)18(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: HKBBECLAKLJXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.676071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4266849
• LogD (pH = 7.4): -0.7004635
• Log P: -0.67018265
• 摩尔折射率: 83.4508 cm^3
• 极化性: 33.983852 Å^3
• 极化表面积: 95.16 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: 2
• Log P: -0.19
• LOG S: -2.71
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5