3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 637578
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)c1[nH]ccc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)c1ccc[nH]1
• InChI: InChI=1S/C15H15N3O3/c1-19-12-6-5-10(8-13(12)20-2)9-14-17-15(21-18-14)11-4-3-7-16-11/h3-8,16H,9H2,1-2H3
• InChIKey: KFSMCLABVIOKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
• 别名: 3-(3,4-dimethoxybenzyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 13.22075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6704571
• LogD (pH = 7.4): 2.6704566
• Log P: 2.6704571
• 摩尔折射率: 88.6847 cm^3
• 极化性: 29.82131 Å^3
• 极化表面积: 73.17 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: 1
• Log P: 2.33
• LOG S: -3.27
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 5