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

• ChemBase编号: 601418
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1(c(nnc1)C1CCOCC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1C1CCOCC1)OC
• InChI: InChI=1S/C15H19N3O3/c1-19-12-3-4-14(20-2)13(9-12)18-10-16-17-15(18)11-5-7-21-8-6-11/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: ZHYWLODUFVCAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-3-(oxan-4-yl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 4-(2,5-dimethoxyphenyl)-3-(tetrahydro-2H-pyran-4-yl)-4H-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): 1.0043439
• LogD (pH = 7.4): 1.0046823
• Log P: 1.0046866
• 摩尔折射率: 90.3404 cm^3
• 极化性: 30.674604 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.69
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4