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

• ChemBase编号: 513046
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1CC)CN(Cc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-17-18-16(19-22-17)11-20(4)10-14-7-6-8-15(9-14)21-12-13(2)3/h6-9H,2,5,10-12H2,1,3-4H3
• InChIKey: MWLFHVWBNNLUTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2011037
• LogD (pH = 7.4): 3.5416214
• Log P: 3.5482652
• 摩尔折射率: 88.3156 cm^3
• 极化性: 33.47936 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