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

• ChemBase编号: 367686
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: n1c(noc1CN(C(=O)Cc1nc(sc1)SCC)C)c1ccncc1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C16H17N5O2S2/c1-3-24-16-18-12(10-25-16)8-14(22)21(2)9-13-19-15(20-23-13)11-4-6-17-7-5-11/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: MXVFZHXCDVQFMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.683951
• LogD (pH = 7.4): 2.68451
• Log P: 2.6845171
• 摩尔折射率: 108.6575 cm^3
• 极化性: 37.57236 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 0.73
• LOG S: -2.56
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 7