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

• ChemBase编号: 511565
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1c(noc1CN1CCN(C(=O)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H18N4O4/c1-11(21)20-8-6-19(7-9-20)10-14-17-15(18-24-14)12-2-4-13(5-3-12)16(22)23/h2-5H,6-10H2,1H3,(H,22,23)
• InChIKey: JWEOSBLZYJHOOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6826496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0911249
• LogD (pH = 7.4): -2.3630583
• Log P: -0.92850995
• 摩尔折射率: 97.5324 cm^3
• 极化性: 32.998226 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.54
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4