5-(2,3-dimethoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 746227
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: n1c(noc1COc1c(c(OC)ccc1)OC)COc1ccccc1
• Canonical SMILES: COc1c(cccc1OC)OCc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C18H18N2O5/c1-21-14-9-6-10-15(18(14)22-2)24-12-17-19-16(20-25-17)11-23-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3
• InChIKey: BEGVUMBCYKMVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dimethoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,3-dimethoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• 别名: 5-[(2,3-dimethoxyphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0977502
• LogD (pH = 7.4): 3.0977502
• Log P: 3.0977502
• 摩尔折射率: 90.5898 cm^3
• 极化性: 34.734875 Å^3
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.86
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 8