3-[(3,4-dimethoxyphenyl)methyl]-5-(2,6-dimethylphenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 648803
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: n1c(noc1COc1c(cccc1C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)COc1c(C)cccc1C
• InChI: InChI=1S/C20H22N2O4/c1-13-6-5-7-14(2)20(13)25-12-19-21-18(22-26-19)11-15-8-9-16(23-3)17(10-15)24-4/h5-10H,11-12H2,1-4H3
• InChIKey: WGZSMIVIEWBAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-5-(2,6-dimethylphenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-5-(2,6-dimethylphenoxymethyl)-1,2,4-oxadiazole
• 别名: 3-(3,4-dimethoxybenzyl)-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.415342
• LogD (pH = 7.4): 4.415342
• Log P: 4.415342
• 摩尔折射率: 99.432 cm^3
• 极化性: 37.476444 Å^3
• 极化表面积: 66.61 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: 0
• Log P: 3.82
• LOG S: -5.05
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 7