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

• ChemBase编号: 333751
• 分子式: C14H17FN4O4S
• 平均质量: 356.3725832
• 单一同位素质量: 356.09545426
• SMILES: S(=O)(=O)(NCC(=O)N(Cc1nc(on1)C)C)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C14H17FN4O4S/c1-9-6-11(4-5-12(9)15)24(21,22)16-7-14(20)19(3)8-13-17-10(2)23-18-13/h4-6,16H,7-8H2,1-3H3
• InChIKey: WKFGQYNRULXUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylbenzenesulfonamido)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-fluoro-3-methylbenzenesulfonamido)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-{[(4-fluoro-3-methylphenyl)sulfonyl]amino}-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.779879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95402545
• LogD (pH = 7.4): 0.952395
• Log P: 0.95404625
• 摩尔折射率: 85.2505 cm^3
• 极化性: 32.31555 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: 0.92
• LOG S: -2.58
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5