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

• ChemBase编号: 748368
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: n1c(noc1CN(Cc1cc(sc1)C(=O)OC)C)c1cnccc1
• Canonical SMILES: COC(=O)c1scc(c1)CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C16H16N4O3S/c1-20(8-11-6-13(24-10-11)16(21)22-2)9-14-18-15(19-23-14)12-4-3-5-17-7-12/h3-7,10H,8-9H2,1-2H3
• InChIKey: GZJKWXOWCNUQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}thiophene-2-carboxylate
• 别名: methyl 4-[(methyl{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0358555
• LogD (pH = 7.4): 2.686554
• Log P: 2.7059832
• 摩尔折射率: 101.3258 cm^3
• 极化性: 34.601124 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.15
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7