ethyl({[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 544758
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-2-22(12-15-8-10-19-11-9-15)13-18-20-17(21-24-18)14-23-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3
• InChIKey: RMNDNDAOIKMZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8862095
• LogD (pH = 7.4): 2.703266
• Log P: 2.7340004
• 摩尔折射率: 92.3346 cm^3
• 极化性: 35.128883 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: 1.81
• LOG S: -1.58
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7