1-tert-butyl-3-(4-ethoxyphenoxymethyl)-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 727008
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(n(nc(n1)COc1ccc(cc1)OCC)C(C)(C)C)CC1COCCC1
• Canonical SMILES: CCOc1ccc(cc1)OCc1nn(c(n1)CC1CCCOC1)C(C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-5-26-17-8-10-18(11-9-17)27-15-19-22-20(24(23-19)21(2,3)4)13-16-7-6-12-25-14-16/h8-11,16H,5-7,12-15H2,1-4H3
• InChIKey: OBVBVCSIUZQYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-(4-ethoxyphenoxymethyl)-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-(4-ethoxyphenoxymethyl)-5-(oxan-3-ylmethyl)-1,2,4-triazole
• 别名: 1-tert-butyl-3-[(4-ethoxyphenoxy)methyl]-5-(tetrahydro-2H-pyran-3-ylmethyl)-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): 3.5188801
• LogD (pH = 7.4): 3.5189474
• Log P: 3.5189483
• 摩尔折射率: 117.4289 cm^3
• 极化性: 40.94331 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.81
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 8