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

• ChemBase编号: 670821
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)Cc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)Cn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-26-11-9-18-23-17(24-27-18)13-25-14-22-19(15-6-3-2-4-7-15)20(25)16-8-5-10-21-12-16/h2-8,10,12,14H,9,11,13H2,1H3
• InChIKey: TUCBRQLESWIHQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3544817
• LogD (pH = 7.4): 2.5486298
• Log P: 2.5517533
• 摩尔折射率: 101.8634 cm^3
• 极化性: 40.747337 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7