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

• ChemBase编号: 191835
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: n1c(noc1Cc1ccc(cc1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)Cc1onc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H18N2O4/c1-21-14-7-4-12(5-8-14)10-17-19-18(20-24-17)13-6-9-15(22-2)16(11-13)23-3/h4-9,11H,10H2,1-3H3
• InChIKey: PZAOFQYRVMNJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole

登记号

• PubChem SID: 164247745
• PubChem CID: 2910932

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5748441
• LogD (pH = 7.4): 3.5748441
• Log P: 3.5748441
• 摩尔折射率: 100.6374 cm^3
• 极化性: 34.623116 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds