N-(1-propylcyclopropyl)-2-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 572932
• 分子式: C14H16F3NO
• 平均质量: 271.2781496
• 单一同位素质量: 271.1183988
• SMILES: c1(c(c(CC(=O)NC2(CC2)CCC)ccc1F)F)F
• Canonical SMILES: CCCC1(CC1)NC(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C14H16F3NO/c1-2-5-14(6-7-14)18-11(19)8-9-3-4-10(15)13(17)12(9)16/h3-4H,2,5-8H2,1H3,(H,18,19)
• InChIKey: HIDHWZUFWCEBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-propylcyclopropyl)-2-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: N-(1-propylcyclopropyl)-2-(2,3,4-trifluorophenyl)acetamide
• 别名: N-(1-propylcyclopropyl)-2-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.816774
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1690655
• LogD (pH = 7.4): 3.169064
• Log P: 3.1690657
• 摩尔折射率: 65.7081 cm^3
• 极化性: 24.679502 Å^3
• 极化表面积: 29.1 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: 1
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.33
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5