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

• ChemBase编号: 825292
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2n(ccn2)CC)n(c2cc(c3nc(no3)CC)ccc2)ccn1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)n1ccnc1c1nccn1CC
• InChI: InChI=1S/C18H18N6O/c1-3-15-21-18(25-22-15)13-6-5-7-14(12-13)24-11-9-20-17(24)16-19-8-10-23(16)4-2/h5-12H,3-4H2,1-2H3
• InChIKey: IQFBJGWZEXDILE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5209584
• LogD (pH = 7.4): 3.6110659
• Log P: 3.6123614
• 摩尔折射率: 136.6425 cm^3
• 极化性: 36.414978 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.78
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5