5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 589088
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N(Cc2ncccc2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H18FN5O/c1-27(14-18-4-2-3-11-23-18)20-10-7-16(13-24-20)21-25-19(26-28-21)12-15-5-8-17(22)9-6-15/h2-11,13H,12,14H2,1H3
• InChIKey: PHFTWMCPUTYKTJ-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-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.459129
• LogD (pH = 7.4): 4.5549316
• Log P: 4.556264
• 摩尔折射率: 115.8571 cm^3
• 极化性: 39.34264 Å^3
• 极化表面积: 67.94 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: 3.21
• LOG S: -5.81
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6