2-(2,4-difluorophenoxy)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase编号: 374157
• 分子式: C12H11F2NO4S
• 平均质量: 303.2818464
• 单一同位素质量: 303.03768528
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)COc1ccc(cc1F)F
• InChI: InChI=1S/C12H11F2NO4S/c13-8-1-2-11(10(14)5-8)19-6-12(16)15-9-3-4-20(17,18)7-9/h1-5,9H,6-7H2,(H,15,16)
• InChIKey: LLUFRAYHFQSTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.056381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0919425
• LogD (pH = 7.4): 0.09185869
• Log P: 0.09194356
• 摩尔折射率: 66.2186 cm^3
• 极化性: 26.08727 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.73
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4