4-[5-(3,5-dimethoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 355280
• 分子式: C18H16N2O6
• 平均质量: 356.32944
• 单一同位素质量: 356.10083624
• SMILES: n1c(noc1COc1cc(cc(c1)OC)OC)c1ccc(C(=O)O)cc1
• Canonical SMILES: COc1cc(OCc2onc(n2)c2ccc(cc2)C(=O)O)cc(c1)OC
• InChI: InChI=1S/C18H16N2O6/c1-23-13-7-14(24-2)9-15(8-13)25-10-16-19-17(20-26-16)11-3-5-12(6-4-11)18(21)22/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: RAXNGSHQJKYNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3,5-dimethoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-(3,5-dimethoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-{5-[(3,5-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.722468
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.246955
• LogD (pH = 7.4): -0.3060991
• Log P: 3.0250533
• 摩尔折射率: 102.6706 cm^3
• 极化性: 35.253036 Å^3
• 极化表面积: 103.91 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: 8
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.76
• 极化表面积: 103.91 Å^2
• 可自由旋转的化学键: 7