4,4,4-trifluoro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 347080
• 分子式: C16H14F4N2O2
• 平均质量: 342.2881728
• 单一同位素质量: 342.09914058
• SMILES: c1(c(CNC(=O)CCC(F)(F)F)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1F)CCC(F)(F)F
• InChI: InChI=1S/C16H14F4N2O2/c17-12-5-1-2-6-13(12)24-15-11(4-3-9-21-15)10-22-14(23)7-8-16(18,19)20/h1-6,9H,7-8,10H2,(H,22,23)
• InChIKey: LWHCPXOUVOKQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide
• 别名: 4,4,4-trifluoro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.854772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2728462
• LogD (pH = 7.4): 3.272887
• Log P: 3.272901
• 摩尔折射率: 78.6002 cm^3
• 极化性: 29.26333 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.5
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6