N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 755065
• 分子式: C18H13F4N3O
• 平均质量: 363.3089328
• 单一同位素质量: 363.09947493
• SMILES: c1(C(F)(F)F)c(c(CNC(=O)c2c(c3ncc[nH]3)cccc2)ccc1)F
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C18H13F4N3O/c19-15-11(4-3-7-14(15)18(20,21)22)10-25-17(26)13-6-2-1-5-12(13)16-23-8-9-24-16/h1-9H,10H2,(H,23,24)(H,25,26)
• InChIKey: AUHSSVIIKROIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-(1H-imidazol-2-yl)benzamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)benzyl]-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.355075
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1327329
• LogD (pH = 7.4): 3.6799052
• Log P: 3.698886
• 摩尔折射率: 98.8922 cm^3
• 极化性: 32.457592 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.16
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5