2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 325951
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1(c2c(CNC(=O)CSc3oc(nn3)CC)cccn2)cncc1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C15H16N6O2S/c1-2-13-19-20-15(23-13)24-9-12(22)18-8-11-4-3-5-17-14(11)21-7-6-16-10-21/h3-7,10H,2,8-9H2,1H3,(H,18,22)
• InChIKey: IWEREBUABCMKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.3759165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08753828
• LogD (pH = 7.4): 0.5146885
• Log P: 0.53855884
• 摩尔折射率: 101.9521 cm^3
• 极化性: 34.039337 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.62
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7