2-{1-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-5-ethylpyridine

• ChemBase编号: 353694
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)Cc1nc(on1)Cc1ccccc1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-2-15-8-9-17(22-13-15)20-21-10-11-25(20)14-18-23-19(26-24-18)12-16-6-4-3-5-7-16/h3-11,13H,2,12,14H2,1H3
• InChIKey: QWPBGNFPXIJGBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2063985
• LogD (pH = 7.4): 4.208351
• Log P: 4.208376
• 摩尔折射率: 110.0264 cm^3
• 极化性: 37.93717 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6