5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1-(2-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 525144
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(nc(nc1CCc1c(onc1C)C)C1CCOCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCc1c(C)noc1C)C1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c1-14-17(15(2)28-24-14)8-9-20-22-21(16-10-12-27-13-11-16)23-25(20)18-6-4-5-7-19(18)26-3/h4-7,16H,8-13H2,1-3H3
• InChIKey: WUERXGVGHZSILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1-(2-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1-(2-methoxyphenyl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-1-(2-methoxyphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1994576
• LogD (pH = 7.4): 3.1997163
• Log P: 3.1997197
• 摩尔折射率: 108.3789 cm^3
• 极化性: 40.77276 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.45
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6