5-(2,3-dimethoxyphenyl)-3-(oxolan-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 320326
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(n(nc1C1COCC1)CCc1ccccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc(nn1CCc1ccccc1)C1COCC1
• InChI: InChI=1S/C22H25N3O3/c1-26-19-10-6-9-18(20(19)27-2)22-23-21(17-12-14-28-15-17)24-25(22)13-11-16-7-4-3-5-8-16/h3-10,17H,11-15H2,1-2H3
• InChIKey: SYGVYRSSVPJOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dimethoxyphenyl)-3-(oxolan-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2,3-dimethoxyphenyl)-3-(oxolan-3-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)-3-(tetrahydrofuran-3-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): 3.8744044
• LogD (pH = 7.4): 3.8744233
• Log P: 3.8744237
• 摩尔折射率: 130.1512 cm^3
• 极化性: 41.931534 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.04
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7