5-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxylic acid

• ChemBase编号: 851553
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(cc(sc1CC)C(=O)O)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: CCc1sc(cc1c1cccc(c1)CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H21NO3S/c1-2-16-15(11-17(23-16)18(20)21)14-5-3-4-13(10-14)12-19-6-8-22-9-7-19/h3-5,10-11H,2,6-9,12H2,1H3,(H,20,21)
• InChIKey: IJJPKKRZSYWGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxylic acid
• 别名: 5-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2637866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3023582
• LogD (pH = 7.4): 0.9508197
• Log P: 1.3039633
• 摩尔折射率: 92.5378 cm^3
• 极化性: 36.56509 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: 1.74
• LOG S: -3.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5