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

• ChemBase编号: 748523
• 分子式: C15H16N4O2S3
• 平均质量: 380.50814
• 单一同位素质量: 380.04353877
• SMILES: n1c(noc1CNC(=O)Cc1nc(sc1)SCC)Cc1sccc1
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C15H16N4O2S3/c1-2-22-15-17-10(9-24-15)6-13(20)16-8-14-18-12(19-21-14)7-11-4-3-5-23-11/h3-5,9H,2,6-8H2,1H3,(H,16,20)
• InChIKey: LCMRQCZVIWTBIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.927498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5565553
• LogD (pH = 7.4): 3.5565608
• Log P: 3.5565727
• 摩尔折射率: 96.7428 cm^3
• 极化性: 36.426113 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.52
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8