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

• ChemBase编号: 406679
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(C(=O)N(Cc2nc(no2)c2cnccc2)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H18N4O2S/c1-4-13-11(2)24-10-14(13)17(22)21(3)9-15-19-16(20-23-15)12-6-5-7-18-8-12/h5-8,10H,4,9H2,1-3H3
• InChIKey: RWNHKXKZQMPAGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3814566
• LogD (pH = 7.4): 3.387159
• Log P: 3.3872325
• 摩尔折射率: 104.544 cm^3
• 极化性: 34.983963 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.37
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5