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

• ChemBase编号: 348807
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1(c(c(nc1)c1ccccc1)C(c1ccccc1)C)Cc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)Cn1cnc(c1C(c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17(18-9-5-3-6-10-18)23-22(19-11-7-4-8-12-19)24-16-27(23)15-20-25-21(29-26-20)13-14-28-2/h3-12,16-17H,13-15H2,1-2H3
• InChIKey: SXZSAIJJWJIAIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9943657
• LogD (pH = 7.4): 4.4298773
• Log P: 4.4407206
• 摩尔折射率: 113.2469 cm^3
• 极化性: 43.894745 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.32
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 8