{3-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

• ChemBase编号: 330425
• 分子式: C14H12N2O2S
• 平均质量: 272.32228
• 单一同位素质量: 272.06194863
• SMILES: n1c(noc1Cc1cscc1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)Cc1cscc1
• InChI: InChI=1S/C14H12N2O2S/c17-8-10-2-1-3-12(6-10)14-15-13(18-16-14)7-11-4-5-19-9-11/h1-6,9,17H,7-8H2
• InChIKey: LGVCBEWTHLJEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• IUPAC传统名: {3-[5-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• 别名: {3-[5-(3-thienylmethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.815138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1397657
• LogD (pH = 7.4): 3.1397657
• Log P: 3.1397657
• 摩尔折射率: 85.1695 cm^3
• 极化性: 28.18151 Å^3
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.12
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 4