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

• ChemBase编号: 444854
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(ncnn1CC)C(NCc1c(OCC(=C)C)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNC(c1ncnn1CC)C
• InChI: InChI=1S/C18H26N4O2/c1-6-22-18(20-12-21-22)14(4)19-10-15-8-7-9-16(23-5)17(15)24-11-13(2)3/h7-9,12,14,19H,2,6,10-11H2,1,3-5H3
• InChIKey: BEPCHNFSIWZVQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6131182
• LogD (pH = 7.4): 2.6035295
• Log P: 2.6554153
• 摩尔折射率: 106.9367 cm^3
• 极化性: 36.815063 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.26
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9