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

• ChemBase编号: 438672
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1c(onc1CCn1c(ncc1)c1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)CCn1ccnc1c1ccncc1
• InChI: InChI=1S/C18H15N5O/c1-2-4-15(5-3-1)18-21-16(22-24-18)8-12-23-13-11-20-17(23)14-6-9-19-10-7-14/h1-7,9-11,13H,8,12H2
• InChIKey: OBNLAWHMDQDNNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5298696
• LogD (pH = 7.4): 3.1101413
• Log P: 3.1292195
• 摩尔折射率: 111.3946 cm^3
• 极化性: 35.0168 Å^3
• 极化表面积: 69.63 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: 2.29
• LOG S: -3.47
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5