5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-propyl-1,2,4-oxadiazole

• ChemBase编号: 655995
• 分子式: C11H15N3OS
• 平均质量: 237.3213
• 单一同位素质量: 237.09358312
• SMILES: n1c(noc1CCc1c(ncs1)C)CCC
• Canonical SMILES: CCCc1noc(n1)CCc1scnc1C
• InChI: InChI=1S/C11H15N3OS/c1-3-4-10-13-11(15-14-10)6-5-9-8(2)12-7-16-9/h7H,3-6H2,1-2H3
• InChIKey: JGYIMPUXJOUSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-propyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-propyl-1,2,4-oxadiazole
• 别名: 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-propyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7361543
• LogD (pH = 7.4): 2.7378209
• Log P: 2.7378423
• 摩尔折射率: 64.028 cm^3
• 极化性: 23.587402 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.39
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 5