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

• ChemBase编号: 497508
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(ncnn1CC)CN(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1ncnn1CC)C
• InChI: InChI=1S/C17H24N4O/c1-4-8-15-9-6-7-10-16(15)22-12-11-20(3)13-17-18-14-19-21(17)5-2/h4,6-7,9-10,14H,1,5,8,11-13H2,2-3H3
• InChIKey: QWRBHDMJBRZVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• 别名: 2-(2-allylphenoxy)-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9642715
• LogD (pH = 7.4): 2.7952838
• Log P: 2.8285778
• 摩尔折射率: 101.5933 cm^3
• 极化性: 34.302864 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.13
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9