5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylpyridin-2-amine

• ChemBase编号: 774590
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(noc1c1cnc(N(CCn2cncc2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)c1ccccc1F)CCn1cncc1
• InChI: InChI=1S/C19H17FN6O/c1-25(10-11-26-9-8-21-13-26)17-7-6-14(12-22-17)19-23-18(24-27-19)15-4-2-3-5-16(15)20/h2-9,12-13H,10-11H2,1H3
• InChIKey: ZCZZMQYKYCZVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylpyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(imidazol-1-yl)ethyl]-N-methylpyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0505288
• LogD (pH = 7.4): 3.7109866
• Log P: 3.7868266
• 摩尔折射率: 121.9289 cm^3
• 极化性: 37.7591 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.84
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6