ethyl[(6-methylpyridin-2-yl)methyl]{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 693553
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n1c(noc1CN(Cc1nc(ccc1)C)CC)C(C)C
• Canonical SMILES: CCN(Cc1onc(n1)C(C)C)Cc1cccc(n1)C
• InChI: InChI=1S/C15H22N4O/c1-5-19(9-13-8-6-7-12(4)16-13)10-14-17-15(11(2)3)18-20-14/h6-8,11H,5,9-10H2,1-4H3
• InChIKey: RYXHOZKTSJGUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(6-methylpyridin-2-yl)methyl]{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl][(6-methylpyridin-2-yl)methyl]amine
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-[(6-methylpyridin-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4756112
• LogD (pH = 7.4): 2.7855673
• Log P: 2.7913308
• 摩尔折射率: 79.6432 cm^3
• 极化性: 30.229198 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: 2.22
• LOG S: -0.79
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6