N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 393116
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(onc1CCNC(=O)Cc1nc(sc1)C)C1CCCC1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H20N4O2S/c1-10-17-12(9-22-10)8-14(20)16-7-6-13-18-15(21-19-13)11-4-2-3-5-11/h9,11H,2-8H2,1H3,(H,16,20)
• InChIKey: WMXAORVIUPXBDS-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.695311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2119884
• LogD (pH = 7.4): 2.213341
• Log P: 2.2133584
• 摩尔折射率: 83.8423 cm^3
• 极化性: 31.625244 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: 0.78
• LOG S: -2.2
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6