N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide

• ChemBase编号: 607749
• 分子式: C17H18N4O4S2
• 平均质量: 406.47922
• 单一同位素质量: 406.07694708
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H18N4O4S2/c1-12-5-3-6-13(9-12)17-19-14(25-20-17)11-21(2)15(22)10-18-27(23,24)16-7-4-8-26-16/h3-9,18H,10-11H2,1-2H3
• InChIKey: FPTIVXCNJBWQIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.389182
• LogD (pH = 7.4): 2.3728888
• Log P: 2.3893945
• 摩尔折射率: 112.0865 cm^3
• 极化性: 39.698193 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.91
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6