2-methanesulfonamido-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 399986
• 分子式: C13H16N4O4S
• 平均质量: 324.35554
• 单一同位素质量: 324.08922601
• SMILES: n1c(noc1CN(C(=O)CNS(=O)(=O)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CNS(=O)(=O)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C13H16N4O4S/c1-17(12(18)8-14-22(2,19)20)9-11-15-13(16-21-11)10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3
• InChIKey: KJWDMGHELYLIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: N~1~-methyl-N~2~-(methylsulfonyl)-N~1~-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 9.961101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15701471
• LogD (pH = 7.4): 0.15593971
• Log P: 0.15702844
• 摩尔折射率: 90.6306 cm^3
• 极化性: 31.53348 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.19
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5