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

• ChemBase编号: 541160
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: n1c(noc1CCNC(=O)c1c(ccs1)C)c1cnccc1
• Canonical SMILES: O=C(c1sccc1C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H14N4O2S/c1-10-5-8-22-13(10)15(20)17-7-4-12-18-14(19-21-12)11-3-2-6-16-9-11/h2-3,5-6,8-9H,4,7H2,1H3,(H,17,20)
• InChIKey: DNSNIYQVXNMHDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.793641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.416594
• LogD (pH = 7.4): 2.4223065
• Log P: 2.42238
• 摩尔折射率: 94.4735 cm^3
• 极化性: 31.401133 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 1.0
• LOG S: -4.34
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5