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

• ChemBase编号: 418399
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(noc1CN(C(=O)CSc1ccccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CSc1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-21(16(22)12-24-14-7-3-2-4-8-14)11-15-19-17(20-23-15)13-6-5-9-18-10-13/h2-10H,11-12H2,1H3
• InChIKey: BCJSQJPOIRJOSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenylsulfanyl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(phenylsulfanyl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(phenylthio)-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.796234
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.318498
• LogD (pH = 7.4): 2.3242004
• Log P: 2.3242738
• 摩尔折射率: 104.4746 cm^3
• 极化性: 36.03744 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6