2-(4-methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase编号: 230693
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)O)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C17H17NO4S/c1-22-11-8-6-10(7-9-11)15(19)18-16-14(17(20)21)12-4-2-3-5-13(12)23-16/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21)
• InChIKey: FOXADHJEWCJTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC传统名: 2-(4-methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• 别名: 2-(4-Methoxy-benzoylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid

登记号

• MDL号: MFCD00394980
• PubChem SID: 164286603
• PubChem CID: 2306193

理论计算性质

• Acid pKa: 3.745131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9909754
• LogD (pH = 7.4): 1.4592972
• Log P: 4.746174
• 摩尔折射率: 88.9969 cm^3
• 极化性: 32.98876 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 217 - 219°C
• 疏水性(logP): 4.778

产品相关信息

• 纯度: 95%