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

• ChemBase编号: 363897
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(noc1CN(Cc1ccncc1)CC)c1ccc(cc1)OC
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)OC)Cc1ccncc1
• InChI: InChI=1S/C18H20N4O2/c1-3-22(12-14-8-10-19-11-9-14)13-17-20-18(21-24-17)15-4-6-16(23-2)7-5-15/h4-11H,3,12-13H2,1-2H3
• InChIKey: PJZBFCPLVPJDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-{[3-(4-methoxyphenyl)-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): 1.5522501
• LogD (pH = 7.4): 2.7913723
• Log P: 2.8931165
• 摩尔折射率: 103.6224 cm^3
• 极化性: 35.811707 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 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: -1.61
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5