2-(1H-1,3-benzodiazol-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]propanamide

• ChemBase编号: 407392
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCS(=O)(=O)N(C)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N4O3S/c1-11(14(19)15-8-9-22(20,21)17(2)3)18-10-16-12-6-4-5-7-13(12)18/h4-7,10-11H,8-9H2,1-3H3,(H,15,19)
• InChIKey: BDMGFVTZYSSKLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42536706
• LogD (pH = 7.4): -0.16567688
• Log P: -0.16057204
• 摩尔折射率: 83.1777 cm^3
• 极化性: 34.064102 Å^3
• 极化表面积: 84.3 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: 0.58
• LOG S: -2.06
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5