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

• ChemBase编号: 688439
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1c(c(n(c1)Cc1nnc(o1)C)CCc1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-16-23-24-20(26-16)14-25-15-22-21(18-10-6-3-7-11-18)19(25)13-12-17-8-4-2-5-9-17/h2-11,15H,12-14H2,1H3
• InChIKey: YMWITGPESONONL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7333865
• LogD (pH = 7.4): 3.293665
• Log P: 3.314128
• 摩尔折射率: 102.3493 cm^3
• 极化性: 39.45931 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.71
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6