4-{4-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxylic acid

• ChemBase编号: 777930
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: c1(cc(cs1)c1ccc(C(N(C)C)C)cc1)C(=O)O
• Canonical SMILES: CN(C(c1ccc(cc1)c1csc(c1)C(=O)O)C)C
• InChI: InChI=1S/C15H17NO2S/c1-10(16(2)3)11-4-6-12(7-5-11)13-8-14(15(17)18)19-9-13/h4-10H,1-3H3,(H,17,18)
• InChIKey: PUTNVAXAGJDPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxylic acid
• IUPAC传统名: 4-{4-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxylic acid
• 别名: 4-{4-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.323816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81592864
• LogD (pH = 7.4): 0.8118516
• Log P: 0.8173848
• 摩尔折射率: 78.3018 cm^3
• 极化性: 31.164577 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.41
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4