[2-(2-ethoxyphenoxy)ethyl](methyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 793604
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(ncnc1)c1ccc(CN(CCOc2c(OCC)cccc2)C)cc1
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H24N4O2/c1-3-25-19-6-4-5-7-20(19)26-13-12-23(2)14-17-8-10-18(11-9-17)24-16-21-15-22-24/h4-11,15-16H,3,12-14H2,1-2H3
• InChIKey: AMCGWPXRISHNMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15618137
• LogD (pH = 7.4): 1.8714142
• Log P: 3.1571279
• 摩尔折射率: 103.9005 cm^3
• 极化性: 40.04969 Å^3
• 极化表面积: 52.41 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: 0
• Log P: 3.84
• LOG S: -4.04
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9