5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophene-2-carboxylic acid

• ChemBase编号: 857381
• 分子式: C14H10N2O3S
• 平均质量: 286.3058
• 单一同位素质量: 286.04121319
• SMILES: c1(nnc(o1)C)c1c(c2sc(cc2)C(=O)O)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc(s1)C(=O)O
• InChI: InChI=1S/C14H10N2O3S/c1-8-15-16-13(19-8)10-5-3-2-4-9(10)11-6-7-12(20-11)14(17)18/h2-7H,1H3,(H,17,18)
• InChIKey: DRQFLMNAPIMKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophene-2-carboxylic acid
• 别名: 5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.342831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17476134
• LogD (pH = 7.4): -1.0997591
• Log P: 2.3169162
• 摩尔折射率: 85.5923 cm^3
• 极化性: 29.445938 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.75
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 3