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

• ChemBase编号: 660483
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H14F3N3O/c1-10(22)20-13-4-2-3-11(9-13)14-19-8-6-12(21-14)5-7-15(16,17)18/h2-4,6,8-9H,5,7H2,1H3,(H,20,22)
• InChIKey: GAOIOWGWDLDABH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0939565
• LogD (pH = 7.4): 3.0942724
• Log P: 3.0942764
• 摩尔折射率: 87.5991 cm^3
• 极化性: 28.37298 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.64
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4