5-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid

• ChemBase编号: 617529
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: c1(cc(sc1CC)C(=O)O)c1c2c(CNCC2)ccc1
• Canonical SMILES: CCc1sc(cc1c1cccc2c1CCNC2)C(=O)O
• InChI: InChI=1S/C16H17NO2S/c1-2-14-13(8-15(20-14)16(18)19)12-5-3-4-10-9-17-7-6-11(10)12/h3-5,8,17H,2,6-7,9H2,1H3,(H,18,19)
• InChIKey: RXGLJWANORHQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid
• 别名: 5-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3591723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.40558
• LogD (pH = 7.4): 1.4045086
• Log P: 1.4072526
• 摩尔折射率: 81.4782 cm^3
• 极化性: 32.114002 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3