2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 708441
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(nc(nn1CCO)Cc1cc(c(cc1)OC)OC)C1COCC1
• Canonical SMILES: OCCn1nc(nc1C1COCC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H23N3O4/c1-22-14-4-3-12(9-15(14)23-2)10-16-18-17(13-5-8-24-11-13)20(19-16)6-7-21/h3-4,9,13,21H,5-8,10-11H2,1-2H3
• InChIKey: JGMRRSRUVDFQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(oxolan-3-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-(3,4-dimethoxybenzyl)-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.38709
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1449497
• LogD (pH = 7.4): 1.1451137
• Log P: 1.1451159
• 摩尔折射率: 101.1369 cm^3
• 极化性: 34.16142 Å^3
• 极化表面积: 78.63 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.89
• 极化表面积: 78.63 Å^2
• 可自由旋转的化学键: 7