ethyl[(5-ethylpyridin-2-yl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 572781
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(noc1C)CN(Cc1ncc(cc1)CC)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cn1)CC
• InChI: InChI=1S/C14H20N4O/c1-4-12-6-7-13(15-8-12)9-18(5-2)10-14-16-11(3)19-17-14/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: UPBPIMDMVWKVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-ethylpyridin-2-yl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ethyl[(5-ethylpyridin-2-yl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2138526
• LogD (pH = 7.4): 2.3234253
• Log P: 2.3250177
• 摩尔折射率: 75.4925 cm^3
• 极化性: 28.388893 Å^3
• 极化表面积: 55.05 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: 1.87
• LOG S: -0.39
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6