2-acetamido-4H,5H-naphtho[1,2-b]thiophene-3-carboxylic acid

• ChemBase编号: 311824
• 分子式: C15H13NO3S
• 平均质量: 287.33362
• 单一同位素质量: 287.06161428
• SMILES: c1(c(sc2c1CCc1c2cccc1)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1sc2c(c1C(=O)O)CCc1c2cccc1
• InChI: InChI=1S/C15H13NO3S/c1-8(17)16-14-12(15(18)19)11-7-6-9-4-2-3-5-10(9)13(11)20-14/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: QIZWGQLNBLLONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-4H,5H-naphtho[1,2-b]thiophene-3-carboxylic acid
• IUPAC传统名: 2-acetamido-4H,5H-naphtho[1,2-b]thiophene-3-carboxylic acid
• 别名: 2-(acetylamino)-4,5-dihydronaphtho[1,2-b]thiophene-3-carboxylic acid

登记号

• CAS号: 433688-29-0
• MDL号: MFCD03192756

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9084913
• LogD (pH = 7.4): 0.38158303
• Log P: 3.6720254
• 摩尔折射率: 77.6434 cm^3
• 极化性: 29.957266 Å^3
• 极化表面积: 66.4 Å^2