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

• ChemBase编号: 397587
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: n1c(noc1CCn1c(ncc1)c1cc(O)ccc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)c1nccn1CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2/c24-16-8-4-7-15(13-16)19-20-10-12-23(19)11-9-17-21-18(22-25-17)14-5-2-1-3-6-14/h1-8,10,12-13,24H,9,11H2
• InChIKey: YAAWRMNRWVOUOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4892104
• LogD (pH = 7.4): 4.060542
• Log P: 4.083536
• 摩尔折射率: 115.6582 cm^3
• 极化性: 36.514782 Å^3
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.05
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 5