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

• ChemBase编号: 733925
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(onc1C)C(NCc1c(OCC(=C)C)cccc1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NCc1ccccc1OCC(=C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-15(17-19-13(4)20-22-17)18-10-14-8-6-7-9-16(14)21-11-12(2)3/h6-9,15,18H,2,5,10-11H2,1,3-4H3
• InChIKey: RHGDJPJXHDJECC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6269317
• LogD (pH = 7.4): 3.4741714
• Log P: 3.5090442
• 摩尔折射率: 87.4119 cm^3
• 极化性: 33.479256 Å^3
• 极化表面积: 60.18 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: 1
• Log P: 2.22
• LOG S: -2.29
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 8