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

• ChemBase编号: 634475
• 分子式: C13H18N4O4S2
• 平均质量: 358.43642
• 单一同位素质量: 358.07694708
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C13H18N4O4S2/c1-9(2)13-15-10(16-21-13)8-17(3)11(18)7-14-23(19,20)12-5-4-6-22-12/h4-6,9,14H,7-8H2,1-3H3
• InChIKey: TXAYGDUUKMJJHF-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.231667
• LogD (pH = 7.4): 1.2153736
• Log P: 1.2318796
• 摩尔折射率: 85.46 cm^3
• 极化性: 33.2196 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: 0.62
• LOG S: -2.34
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6