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

• ChemBase编号: 687444
• 分子式: C13H11N3O2S
• 平均质量: 273.31034
• 单一同位素质量: 273.05719761
• SMILES: n1c(c2nc(sc2)C)onc1c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1noc(n1)c1csc(n1)C
• InChI: InChI=1S/C13H11N3O2S/c1-8-14-11(7-19-8)13-15-12(16-18-13)10-4-2-9(6-17)3-5-10/h2-5,7,17H,6H2,1H3
• InChIKey: DFMSELYOEIUJFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.867211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6187534
• LogD (pH = 7.4): 2.6187787
• Log P: 2.6187792
• 摩尔折射率: 93.2798 cm^3
• 极化性: 28.02559 Å^3
• 极化表面积: 72.04 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: 1
• Log P: 1.76
• LOG S: -2.7
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 3