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

• ChemBase编号: 519096
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(c(ncn1CCOc1nonc1C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1nonc1OCCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C17H16N6O2/c1-12-17(22-25-21-12)24-10-9-23-11-20-14(13-5-3-2-4-6-13)15(23)16-18-7-8-19-16/h2-8,11H,9-10H2,1H3,(H,18,19)
• InChIKey: SCBNHSIEICCOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-{2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
• 别名: 3'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 摩尔折射率: 102.4354 cm^3
• 极化性: 35.922733 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.023362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5237405
• LogD (pH = 7.4): 1.8886424
• Log P: 1.8965515

Provided by Chembridge

• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.12