4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 561010
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(nnn(c1)Cc1nccs1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1c1nnn(c1)Cc1nccs1
• InChI: InChI=1S/C16H16N4OS/c1-12(2)11-21-15-6-4-3-5-13(15)14-9-20(19-18-14)10-16-17-7-8-22-16/h3-9H,1,10-11H2,2H3
• InChIKey: LSXWAWDXLOXZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1-(1,3-thiazol-2-ylmethyl)-1,2,3-triazole
• 别名: 4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3258994
• LogD (pH = 7.4): 3.326668
• Log P: 3.3266778
• 摩尔折射率: 97.1385 cm^3
• 极化性: 34.142494 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.4
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6