2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 575101
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: c1(nc(on1)CCNC(=O)Cc1nc(sc1)SCC)c1ncccc1
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5O2S2/c1-2-24-16-19-11(10-25-16)9-13(22)18-8-6-14-20-15(21-23-14)12-5-3-4-7-17-12/h3-5,7,10H,2,6,8-9H2,1H3,(H,18,22)
• InChIKey: BIZOKWDQWCYFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.584848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0268066
• LogD (pH = 7.4): 3.0268235
• Log P: 3.0268238
• 摩尔折射率: 108.0882 cm^3
• 极化性: 37.58241 Å^3
• 极化表面积: 93.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.85
• 极化表面积: 93.8 Å^2