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

• ChemBase编号: 846240
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C19H18N4O2/c1-3-18-21-17(22-25-18)12-23-11-10-20-19(23)15-8-9-16(24-2)14-7-5-4-6-13(14)15/h4-11H,3,12H2,1-2H3
• InChIKey: OOQLEPYUARKGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-{[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-{[2-(4-methoxynaphthalen-1-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-ethyl-3-{[2-(4-methoxy-1-naphthyl)-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): 3.219654
• LogD (pH = 7.4): 3.7651534
• Log P: 3.7826223
• 摩尔折射率: 105.7315 cm^3
• 极化性: 37.50188 Å^3
• 极化表面积: 65.97 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: 3.12
• LOG S: -4.3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5