ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 556134
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1C)CN(Cc1cc(OCC(=C)C)ccc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-20(11-17-18-14(4)22-19-17)10-15-7-6-8-16(9-15)21-12-13(2)3/h6-9H,2,5,10-12H2,1,3-4H3
• InChIKey: XYRPSNJICGGIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7385454
• LogD (pH = 7.4): 3.2369962
• Log P: 3.2490792
• 摩尔折射率: 88.4373 cm^3
• 极化性: 33.479614 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.94
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8