2-(dimethylamino)-2-(2-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]acetamide

• ChemBase编号: 318769
• 分子式: C17H16F4N2O
• 平均质量: 340.3153528
• 单一同位素质量: 340.11987602
• SMILES: c1(C(C(=O)NCc2cc(c(c(c2)F)F)F)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C17H16F4N2O/c1-23(2)16(11-5-3-4-6-12(11)18)17(24)22-9-10-7-13(19)15(21)14(20)8-10/h3-8,16H,9H2,1-2H3,(H,22,24)
• InChIKey: QSXDALUBWPVYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(3,4,5-trifluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.152038
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.507183
• LogD (pH = 7.4): 3.2876341
• Log P: 3.3165965
• 摩尔折射率: 82.6277 cm^3
• 极化性: 30.688421 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.31
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5