5-(4-methyl-1,3-oxazol-5-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 661155
• 分子式: C11H9N3O2S
• 平均质量: 247.27306
• 单一同位素质量: 247.04154754
• SMILES: c1(c2c(nco2)C)nc(no1)Cc1cscc1
• Canonical SMILES: Cc1ncoc1c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C11H9N3O2S/c1-7-10(15-6-12-7)11-13-9(14-16-11)4-8-2-3-17-5-8/h2-3,5-6H,4H2,1H3
• InChIKey: ICTZUFPOMQBTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,3-oxazol-5-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-methyl-1,3-oxazol-5-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-(4-methyl-1,3-oxazol-5-yl)-3-(3-thienylmethyl)-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): 1.9472303
• LogD (pH = 7.4): 1.9472305
• Log P: 1.9472305
• 摩尔折射率: 73.4062 cm^3
• 极化性: 23.567625 Å^3
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.27
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3