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

• ChemBase编号: 344708
• 分子式: C18H15FN6O2
• 平均质量: 366.3491032
• 单一同位素质量: 366.12405197
• SMILES: n1c(noc1c1cnc(N(Cc2nnc(o2)C)C)cc1)c1c(F)cccc1
• Canonical SMILES: Cc1nnc(o1)CN(c1ccc(cn1)c1onc(n1)c1ccccc1F)C
• InChI: InChI=1S/C18H15FN6O2/c1-11-22-23-16(26-11)10-25(2)15-8-7-12(9-20-15)18-21-17(24-27-18)13-5-3-4-6-14(13)19/h3-9H,10H2,1-2H3
• InChIKey: AURMDVMZRWZHCS-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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): 2.8854856
• LogD (pH = 7.4): 2.959951
• Log P: 2.9609923
• 摩尔折射率: 119.2943 cm^3
• 极化性: 36.103943 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.69
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5