2-{1-[(dimethyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase编号: 529060
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(nnn(c1)Cc1nc(oc1C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1oc(c(n1)Cn1nnc(c1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C15H14N4O3/c1-9-13(16-10(2)22-9)7-19-8-14(17-18-19)11-5-3-4-6-12(11)15(20)21/h3-6,8H,7H2,1-2H3,(H,20,21)
• InChIKey: CPEVCBZAKDSZKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3019078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40499258
• LogD (pH = 7.4): -1.6455187
• Log P: 1.6649208
• 摩尔折射率: 89.729 cm^3
• 极化性: 30.429607 Å^3
• 极化表面积: 94.04 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.87
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 4