5-acetyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 857290
• 分子式: C16H14N4O3S
• 平均质量: 342.37236
• 单一同位素质量: 342.07866133
• SMILES: n1c(noc1CN(C(=O)c1sc(cc1)C(=O)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C(=O)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H14N4O3S/c1-10(21)12-3-4-13(24-12)16(22)20(2)9-14-18-15(19-23-14)11-5-7-17-8-6-11/h3-8H,9H2,1-2H3
• InChIKey: LJTLSAMKSQGANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.685637
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6118389
• LogD (pH = 7.4): 1.612381
• Log P: 1.6123879
• 摩尔折射率: 99.8165 cm^3
• 极化性: 33.42712 Å^3
• 极化表面积: 89.19 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: 0
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5