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

• ChemBase编号: 564823
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: n1c(noc1CCn1c(ncc1)c1cc(C#N)ccc1)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1CCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C21H17N5O/c1-15-5-7-17(8-6-15)20-24-19(27-25-20)9-11-26-12-10-23-21(26)18-4-2-3-16(13-18)14-22/h2-8,10,12-13H,9,11H2,1H3
• InChIKey: DHFRXAWTOQXLAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.115181
• LogD (pH = 7.4): 4.6962028
• Log P: 4.716407
• 摩尔折射率: 124.4401 cm^3
• 极化性: 39.509632 Å^3
• 极化表面积: 80.53 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: 0
• Log P: 3.95
• LOG S: -5.43
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 5