2-{[4-(3-acetylphenyl)-5-(2-methyl-1,3-oxazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 520561
• 分子式: C16H14N4O4S
• 平均质量: 358.37176
• 单一同位素质量: 358.07357595
• SMILES: n1(c(c2nc(oc2)C)nnc1SCC(=O)O)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)C(=O)C)c1coc(n1)C
• InChI: InChI=1S/C16H14N4O4S/c1-9(21)11-4-3-5-12(6-11)20-15(13-7-24-10(2)17-13)18-19-16(20)25-8-14(22)23/h3-7H,8H2,1-2H3,(H,22,23)
• InChIKey: NLZRUIYBFDCMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-acetylphenyl)-5-(2-methyl-1,3-oxazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(3-acetylphenyl)-5-(2-methyl-1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(3-acetylphenyl)-5-(2-methyl-1,3-oxazol-4-yl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8628235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3534189
• LogD (pH = 7.4): -1.9441876
• Log P: 1.2882994
• 摩尔折射率: 112.9695 cm^3
• 极化性: 35.62013 Å^3
• 极化表面积: 111.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.84
• 极化表面积: 111.11 Å^2
• 可自由旋转的化学键: 6