4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

• ChemBase编号: 121694
• 分子式: C15H18N2O6
• 平均质量: 322.31322
• 单一同位素质量: 322.11648631
• SMILES: n1c(noc1CCCC(=O)O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1noc(n1)CCCC(=O)O
• InChI: InChI=1S/C15H18N2O6/c1-20-10-7-9(8-11(21-2)14(10)22-3)15-16-12(23-17-15)5-4-6-13(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)
• InChIKey: YLTIWQPJXSUECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC传统名: 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• 别名: 4-(3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl)butanoic acid

登记号

• PubChem SID: 162216047
• PubChem CID: 4908725

理论计算性质

• Acid pKa: 4.0562778
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5307218
• LogD (pH = 7.4): -1.1624262
• Log P: 1.9867197
• 摩尔折射率: 91.4098 cm^3
• 极化性: 31.257683 Å^3
• 极化表面积: 103.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true