2-[4-(3,5-difluorophenyl)phenoxy]-N-methylacetamide

• ChemBase编号: 575506
• 分子式: C15H13F2NO2
• 平均质量: 277.2660264
• 单一同位素质量: 277.0914351
• SMILES: c1(c2ccc(OCC(=O)NC)cc2)cc(cc(c1)F)F
• Canonical SMILES: CNC(=O)COc1ccc(cc1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C15H13F2NO2/c1-18-15(19)9-20-14-4-2-10(3-5-14)11-6-12(16)8-13(17)7-11/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: VSRLRGRYOSRQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-difluorophenyl)phenoxy]-N-methylacetamide
• IUPAC传统名: 2-[4-(3,5-difluorophenyl)phenoxy]-N-methylacetamide
• 别名: 2-[(3',5'-difluorobiphenyl-4-yl)oxy]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.411113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6429205
• LogD (pH = 7.4): 2.6429205
• Log P: 2.6429205
• 摩尔折射率: 70.8937 cm^3
• 极化性: 28.002459 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.58
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4