N-[phenyl(pyridin-4-yl)methyl]-2-(trifluoroacetamido)benzamide

• ChemBase编号: 850492
• 分子式: C21H16F3N3O2
• 平均质量: 399.3658496
• 单一同位素质量: 399.11946143
• SMILES: C(=O)(NC(c1ccncc1)c1ccccc1)c1c(NC(=O)C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)C(F)(F)F)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H16F3N3O2/c22-21(23,24)20(29)26-17-9-5-4-8-16(17)19(28)27-18(14-6-2-1-3-7-14)15-10-12-25-13-11-15/h1-13,18H,(H,26,29)(H,27,28)
• InChIKey: MJVLSKVJIPTDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[phenyl(pyridin-4-yl)methyl]-2-(trifluoroacetamido)benzamide
• IUPAC传统名: N-[phenyl(pyridin-4-yl)methyl]-2-(trifluoroacetamido)benzamide
• 别名: N-[phenyl(4-pyridinyl)methyl]-2-[(trifluoroacetyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 10.028279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.252348
• LogD (pH = 7.4): 4.3561096
• Log P: 4.358642
• 摩尔折射率: 102.6448 cm^3
• 极化性: 37.388874 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.14
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5