N-{3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}acetamide

• ChemBase编号: 787086
• 分子式: C13H10F3N3O
• 平均质量: 281.2332096
• 单一同位素质量: 281.07759662
• SMILES: n1c(c2cc(NC(=O)C)ccc2)nccc1C(F)(F)F
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N3O/c1-8(20)18-10-4-2-3-9(7-10)12-17-6-5-11(19-12)13(14,15)16/h2-7H,1H3,(H,18,20)
• InChIKey: YBNDMRWQQNTXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}acetamide
• 别名: N-{3-[4-(trifluoromethyl)-2-pyrimidinyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.044588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.993593
• LogD (pH = 7.4): 2.9936116
• Log P: 2.9936118
• 摩尔折射率: 78.5981 cm^3
• 极化性: 24.803978 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.94
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2