2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(methylsulfamoyl)ethyl]acetamide

• ChemBase编号: 666385
• 分子式: C8H14N4O3S3
• 平均质量: 310.41676
• 单一同位素质量: 310.02280333
• SMILES: S(=O)(=O)(CCNC(=O)CSc1sc(nn1)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C8H14N4O3S3/c1-6-11-12-8(17-6)16-5-7(13)10-3-4-18(14,15)9-2/h9H,3-5H2,1-2H3,(H,10,13)
• InChIKey: CFSRIUDCTKFFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 11.691772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5637051
• LogD (pH = 7.4): -1.5637223
• Log P: -1.5637026
• 摩尔折射率: 72.1316 cm^3
• 极化性: 28.045166 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.86
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6