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

• ChemBase编号: 753598
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1(sc(c(c1)c1ccc(C(N2CCOCC2)C)cc1)CC)C(=O)O
• Canonical SMILES: CCc1sc(cc1c1ccc(cc1)C(N1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C19H23NO3S/c1-3-17-16(12-18(24-17)19(21)22)15-6-4-14(5-7-15)13(2)20-8-10-23-11-9-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22)
• InChIKey: POITXNVBNKJRQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3561132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6993184
• LogD (pH = 7.4): 1.5142901
• Log P: 1.6960542
• 摩尔折射率: 96.9566 cm^3
• 极化性: 38.406704 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.97
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5