2-(2,4-difluorophenoxy)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 523906
• 分子式: C17H14F5NO2
• 平均质量: 359.290576
• 单一同位素质量: 359.09446979
• SMILES: C(c1cc(CCNC(=O)COc2c(cc(cc2)F)F)ccc1)(F)(F)F
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F5NO2/c18-13-4-5-15(14(19)9-13)25-10-16(24)23-7-6-11-2-1-3-12(8-11)17(20,21)22/h1-5,8-9H,6-7,10H2,(H,23,24)
• InChIKey: SVZPKGCWFLJYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.264995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.886678
• LogD (pH = 7.4): 3.8866727
• Log P: 3.886678
• 摩尔折射率: 81.0988 cm^3
• 极化性: 29.845863 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.18
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7