2-acetamido-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylic acid

• ChemBase编号: 310636
• 分子式: C12H15NO3S
• 平均质量: 253.3174
• 单一同位素质量: 253.07726435
• SMILES: c1(c(c2c(s1)CCCCC2)C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1sc2c(c1C(=O)O)CCCCC2
• InChI: InChI=1S/C12H15NO3S/c1-7(14)13-11-10(12(15)16)8-5-3-2-4-6-9(8)17-11/h2-6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: DEDWHJVDTMELPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylic acid
• IUPAC传统名: 2-acetamido-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylic acid
• 别名: 2-(acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

登记号

• CAS号: 63826-34-6
• MDL号: MFCD00445707

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7401695
• LogD (pH = 7.4): 0.20798211
• Log P: 3.4942393
• 摩尔折射率: 66.4642 cm^3
• 极化性: 24.61145 Å^3
• 极化表面积: 66.4 Å^2