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

• ChemBase编号: 321287
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: c1(nc(no1)c1cc(CO)ccc1)c1n(ccn1)C
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)c1nccn1C
• InChI: InChI=1S/C13H12N4O2/c1-17-6-5-14-12(17)13-15-11(16-19-13)10-4-2-3-9(7-10)8-18/h2-7,18H,8H2,1H3
• InChIKey: AEQRBWLHPDKSHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.813343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9067614
• LogD (pH = 7.4): 1.9134501
• Log P: 1.9135362
• 摩尔折射率: 101.8196 cm^3
• 极化性: 26.376915 Å^3
• 极化表面积: 76.97 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: 0.77
• LOG S: -1.73
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 3