2-(2,4-difluorophenoxy)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide

• ChemBase编号: 447104
• 分子式: C16H14F3NO4S
• 平均质量: 373.3468696
• 单一同位素质量: 373.05956359
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H14F3NO4S/c17-11-1-4-13(5-2-11)25(22,23)8-7-20-16(21)10-24-15-6-3-12(18)9-14(15)19/h1-6,9H,7-8,10H2,(H,20,21)
• InChIKey: CGZGGOSLPBOUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.536344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9326158
• LogD (pH = 7.4): 1.9326129
• Log P: 1.9326158
• 摩尔折射率: 83.5699 cm^3
• 极化性: 32.602043 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 7