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

• ChemBase编号: 854438
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(c2n(ccn2)CCc2nc(no2)c2cnccc2)oc2c(c1C)cccc2
• Canonical SMILES: Cc1c2ccccc2oc1c1nccn1CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H17N5O2/c1-14-16-6-2-3-7-17(16)27-19(14)21-23-10-12-26(21)11-8-18-24-20(25-28-18)15-5-4-9-22-13-15/h2-7,9-10,12-13H,8,11H2,1H3
• InChIKey: KQDXZTXPEBVODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6826015
• LogD (pH = 7.4): 3.7785442
• Log P: 3.7799199
• 摩尔折射率: 125.2802 cm^3
• 极化性: 41.177513 Å^3
• 极化表面积: 82.77 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: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.76
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5