{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 465676
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(ncn[nH]1)C(NCc1c(cc(cc1)OCC=C)OCC=C)C
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C17H22N4O2/c1-4-8-22-15-7-6-14(16(10-15)23-9-5-2)11-18-13(3)17-19-12-20-21-17/h4-7,10,12-13,18H,1-2,8-9,11H2,3H3,(H,19,20,21)
• InChIKey: MHPGKUQKHATRRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.240647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6246265
• LogD (pH = 7.4): 2.5536613
• Log P: 2.5199924
• 摩尔折射率: 91.8528 cm^3
• 极化性: 34.81099 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.29
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10