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

• ChemBase编号: 427299
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(n(c2ccc(c3nc(no3)CC)cc2)ccn1)c1cc(O)ccc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)n1ccnc1c1cccc(c1)O
• InChI: InChI=1S/C19H16N4O2/c1-2-17-21-19(25-22-17)13-6-8-15(9-7-13)23-11-10-20-18(23)14-4-3-5-16(24)12-14/h3-12,24H,2H2,1H3
• InChIKey: YEPCGISDRNUXHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.513888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.096204
• LogD (pH = 7.4): 4.496063
• Log P: 4.509078
• 摩尔折射率: 126.0579 cm^3
• 极化性: 37.281727 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: 4.35
• LOG S: -4.76
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4