5-[2-(1-carbamoylethoxy)phenyl]thiophene-2-carboxylic acid

• ChemBase编号: 326519
• 分子式: C14H13NO4S
• 平均质量: 291.32232
• 单一同位素质量: 291.0565289
• SMILES: c1(sc(cc1)C(=O)O)c1c(OC(C(=O)N)C)cccc1
• Canonical SMILES: CC(C(=O)N)Oc1ccccc1c1ccc(s1)C(=O)O
• InChI: InChI=1S/C14H13NO4S/c1-8(13(15)16)19-10-5-3-2-4-9(10)11-6-7-12(20-11)14(17)18/h2-8H,1H3,(H2,15,16)(H,17,18)
• InChIKey: JRGIRCUUTNBLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-carbamoylethoxy)phenyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[2-(1-carbamoylethoxy)phenyl]thiophene-2-carboxylic acid
• 别名: 5-[2-(2-amino-1-methyl-2-oxoethoxy)phenyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.339739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1246961
• LogD (pH = 7.4): -1.1476005
• Log P: 2.2697752
• 摩尔折射率: 73.9883 cm^3
• 极化性: 29.713562 Å^3
• 极化表面积: 89.62 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: 2
• Log P: 2.3
• LOG S: -3.29
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5