5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-tert-butyl-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 485680
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1n(c(nc1C1CCOCC1)CCc1cc2c(OCO2)cc1)C(C)(C)C
• Canonical SMILES: CC(n1nc(nc1CCc1ccc2c(c1)OCO2)C1CCOCC1)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-20(2,3)23-18(21-19(22-23)15-8-10-24-11-9-15)7-5-14-4-6-16-17(12-14)26-13-25-16/h4,6,12,15H,5,7-11,13H2,1-3H3
• InChIKey: PKXBSUQYDSMDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-tert-butyl-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-tert-butyl-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 5-[2-(1,3-benzodioxol-5-yl)ethyl]-1-tert-butyl-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): 3.5256736
• LogD (pH = 7.4): 3.5260806
• Log P: 3.5260859
• 摩尔折射率: 110.8467 cm^3
• 极化性: 38.22614 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.45
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5