N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 350551
• 分子式: C12H13F2N3O2
• 平均质量: 269.2473264
• 单一同位素质量: 269.09758311
• SMILES: c1(c(c(ccc1F)OC)F)CNc1oc(nn1)CC
• Canonical SMILES: CCc1nnc(o1)NCc1c(F)ccc(c1F)OC
• InChI: InChI=1S/C12H13F2N3O2/c1-3-10-16-17-12(19-10)15-6-7-8(13)4-5-9(18-2)11(7)14/h4-5H,3,6H2,1-2H3,(H,15,17)
• InChIKey: VLJJKHCTSPVDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-5-ethyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.505616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7875154
• LogD (pH = 7.4): 1.7871965
• Log P: 1.7875199
• 摩尔折射率: 67.2269 cm^3
• 极化性: 23.686201 Å^3
• 极化表面积: 60.18 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.96
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5