3-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-5-ethyl-1,2,4-oxadiazole

• ChemBase编号: 417618
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: c1(c2c(c(ccc2OC)F)F)n(ccn1)CCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCn1ccnc1c1c(OC)ccc(c1F)F
• InChI: InChI=1S/C16H16F2N4O2/c1-3-13-20-12(21-24-13)6-8-22-9-7-19-16(22)14-11(23-2)5-4-10(17)15(14)18/h4-5,7,9H,3,6,8H2,1-2H3
• InChIKey: HEHOGUBKQKNONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-5-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]ethyl}-5-ethyl-1,2,4-oxadiazole
• 别名: 3-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-5-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): 3.0283866
• LogD (pH = 7.4): 3.2622876
• Log P: 3.266474
• 摩尔折射率: 94.4135 cm^3
• 极化性: 31.227629 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: 1.54
• LOG S: -2.95
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6