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

• ChemBase编号: 753500
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(c2ncn(c2)C)nc(on1)CCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCc1onc(n1)c1ncn(c1)C
• InChI: InChI=1S/C14H14N4O2/c1-18-8-12(15-9-18)14-16-13(20-17-14)7-4-10-2-5-11(19)6-3-10/h2-3,5-6,8-9,19H,4,7H2,1H3
• InChIKey: ZHFSRUNEODSXJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.22027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6850038
• LogD (pH = 7.4): 2.739387
• Log P: 2.7407959
• 摩尔折射率: 85.3092 cm^3
• 极化性: 28.044415 Å^3
• 极化表面积: 76.97 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.67
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4