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

• ChemBase编号: 654181
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N(CCn2cncc2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(CCn1cncc1)C
• InChI: InChI=1S/C20H19FN6O/c1-26(10-11-27-9-8-22-14-27)19-7-4-16(13-23-19)20-24-18(25-28-20)12-15-2-5-17(21)6-3-15/h2-9,13-14H,10-12H2,1H3
• InChIKey: UWBWNBVAIBIVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylpyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(imidazol-1-yl)ethyl]-N-methylpyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-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): 3.0128024
• LogD (pH = 7.4): 3.6737566
• Log P: 3.7496045
• 摩尔折射率: 115.8641 cm^3
• 极化性: 38.838264 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -5.17
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7