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

• ChemBase编号: 787945
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: n1(c(c2cc(cc(c2)F)F)ncc1)C(c1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)C(n1ccnc1c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C16H16F2N4O2/c1-10(16-20-14(21-24-16)3-6-23-2)22-5-4-19-15(22)11-7-12(17)9-13(18)8-11/h4-5,7-10H,3,6H2,1-2H3
• InChIKey: IEJMXIBWAFLHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3,5-difluorophenyl)-1H-imidazol-1-yl]ethyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[2-(3,5-difluorophenyl)imidazol-1-yl]ethyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-{1-[2-(3,5-difluorophenyl)-1H-imidazol-1-yl]ethyl}-3-(2-methoxyethyl)-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): 2.6067626
• LogD (pH = 7.4): 3.0947144
• Log P: 3.1085143
• 摩尔折射率: 94.2707 cm^3
• 极化性: 31.308397 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: 2.09
• LOG S: -3.42
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6