ethyl[(6-methoxypyridin-3-yl)methyl][(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 556205
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1c(noc1CCC)CN(Cc1cnc(cc1)OC)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1ccc(nc1)OC)CC
• InChI: InChI=1S/C15H22N4O2/c1-4-6-15-17-13(18-21-15)11-19(5-2)10-12-7-8-14(20-3)16-9-12/h7-9H,4-6,10-11H2,1-3H3
• InChIKey: KCVZFUMAWVNHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(6-methoxypyridin-3-yl)methyl][(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ethyl[(6-methoxypyridin-3-yl)methyl][(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-[(6-methoxypyridin-3-yl)methyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4690707
• LogD (pH = 7.4): 2.7405252
• Log P: 2.745361
• 摩尔折射率: 82.3771 cm^3
• 极化性: 30.996922 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.25
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8