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

• ChemBase编号: 492937
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c2c3c(c(cc2)OC)cccc3)n(ccn1)CCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCn1ccnc1c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C20H20N4O2/c1-3-18-22-19(26-23-18)10-12-24-13-11-21-20(24)16-8-9-17(25-2)15-7-5-4-6-14(15)16/h4-9,11,13H,3,10,12H2,1-2H3
• InChIKey: JDTNPSKLRLFLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{2-[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-{2-[2-(4-methoxynaphthalen-1-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-ethyl-5-{2-[2-(4-methoxy-1-naphthyl)-1H-imidazol-1-yl]ethyl}-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): 3.3784328
• LogD (pH = 7.4): 3.9536726
• Log P: 3.9734027
• 摩尔折射率: 110.4309 cm^3
• 极化性: 39.26642 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.55
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6