N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 353319
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: c1(nc(sc1)SC)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: CSc1scc(n1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H18N4O2S2/c1-21-14-16-10(8-22-14)12(19)15-7-6-11-17-13(20-18-11)9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H,15,19)
• InChIKey: HISDKFQCCONZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.242576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2742712
• LogD (pH = 7.4): 3.2742712
• Log P: 3.2742712
• 摩尔折射率: 87.5824 cm^3
• 极化性: 32.764313 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6