2-methanesulfonyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 562927
• 分子式: C13H15N3O3S2
• 平均质量: 325.4065
• 单一同位素质量: 325.05548336
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CS(=O)(=O)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C13H15N3O3S2/c1-9-5-3-4-6-10(9)7-12-15-16-13(20-12)14-11(17)8-21(2,18)19/h3-6H,7-8H2,1-2H3,(H,14,16,17)
• InChIKey: MHQPRQYIXXMVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC传统名: 2-methanesulfonyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.997907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.997865
• LogD (pH = 7.4): 0.98722166
• Log P: 0.9980031
• 摩尔折射率: 83.6542 cm^3
• 极化性: 31.368866 Å^3
• 极化表面积: 89.02 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -3.31
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 5