4-(5-{[(2,6-dimethylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 354193
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: n1c(noc1COc1c(nc(cc1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccc(c(n1)C)OCc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H15N3O4/c1-10-3-8-14(11(2)18-10)23-9-15-19-16(20-24-15)12-4-6-13(7-5-12)17(21)22/h3-8H,9H2,1-2H3,(H,21,22)
• InChIKey: NKYYYKUIYCWENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(2,6-dimethylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[(2,6-dimethylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-(5-{[(2,6-dimethylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7209785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41815594
• LogD (pH = 7.4): -0.56318605
• Log P: 0.4720363
• 摩尔折射率: 96.7703 cm^3
• 极化性: 32.82088 Å^3
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.87
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 5