N-{3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]phenyl}acetamide

• ChemBase编号: 573515
• 分子式: C14H10ClF3N2O
• 平均质量: 314.6902096
• 单一同位素质量: 314.04337529
• SMILES: C(c1cc(c(nc1)c1cc(NC(=O)C)ccc1)Cl)(F)(F)F
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H10ClF3N2O/c1-8(21)20-11-4-2-3-9(5-11)13-12(15)6-10(7-19-13)14(16,17)18/h2-7H,1H3,(H,20,21)
• InChIKey: IHHDDLTXEYYCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]phenyl}acetamide
• 别名: N-{3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.11279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.508159
• LogD (pH = 7.4): 3.5082514
• Log P: 3.5082526
• 摩尔折射率: 74.3068 cm^3
• 极化性: 28.217955 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.73
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2