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

• ChemBase编号: 572963
• 分子式: C14H12N4O2S
• 平均质量: 300.33568
• 单一同位素质量: 300.06809664
• SMILES: n1c(noc1CN(C(=O)c1cscc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1cscc1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H12N4O2S/c1-18(14(19)10-5-7-21-9-10)8-12-16-13(17-20-12)11-4-2-3-6-15-11/h2-7,9H,8H2,1H3
• InChIKey: ODISJOXBJBMUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-3-carboxamide
• 别名: N-methyl-N-{[3-(2-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): 2.1808958
• LogD (pH = 7.4): 2.180896
• Log P: 2.180896
• 摩尔折射率: 89.4735 cm^3
• 极化性: 29.651985 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.48
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4