2,3,6-trifluoro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 676353
• 分子式: C20H15F3N2O2
• 平均质量: 372.3405096
• 单一同位素质量: 372.10856239
• SMILES: c1(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)c(c(ccc1F)F)F
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H15F3N2O2/c1-12-5-2-3-7-16(12)27-20-13(6-4-10-24-20)11-25-19(26)17-14(21)8-9-15(22)18(17)23/h2-10H,11H2,1H3,(H,25,26)
• InChIKey: NKZFMABPKHOJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trifluoro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3,6-trifluoro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• 别名: 2,3,6-trifluoro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.043369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5905685
• LogD (pH = 7.4): 4.5905466
• Log P: 4.590635
• 摩尔折射率: 94.7335 cm^3
• 极化性: 34.890736 Å^3
• 极化表面积: 51.22 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: 3.15
• LOG S: -4.61
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5