5-ethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}thiophene-2-carboxylic acid

• ChemBase编号: 396065
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c1(cc(sc1CC)C(=O)O)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CCc1sc(cc1c1cccc(c1)C(N1CCCC1)C)C(=O)O
• InChI: InChI=1S/C19H23NO2S/c1-3-17-16(12-18(23-17)19(21)22)15-8-6-7-14(11-15)13(2)20-9-4-5-10-20/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,21,22)
• InChIKey: QPXAAPVJNHEEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-ethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}thiophene-2-carboxylic acid
• 别名: 5-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2602375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3122847
• LogD (pH = 7.4): 2.3125966
• Log P: 2.3136506
• 摩尔折射率: 95.4231 cm^3
• 极化性: 37.726025 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.73
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5