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

• ChemBase编号: 375607
• 分子式: C19H17FN6O2
• 平均质量: 380.3756832
• 单一同位素质量: 380.13970203
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N(Cc2nonc2C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1nonc1C)C
• InChI: InChI=1S/C19H17FN6O2/c1-12-16(24-28-23-12)11-26(2)18-8-5-14(10-21-18)19-22-17(25-27-19)9-13-3-6-15(20)7-4-13/h3-8,10H,9,11H2,1-2H3
• InChIKey: MPDOKONLGULVJJ-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6579037
• LogD (pH = 7.4): 3.7361057
• Log P: 3.7372046
• 摩尔折射率: 112.9761 cm^3
• 极化性: 37.19698 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.62
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6