N-{2-[5-(3-fluoro-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 451011
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1c(c(n(c1)CCNC(=O)C)c1cc(c(cc1)C)F)c1ccccc1
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1ccc(c(c1)F)C)c1ccccc1
• InChI: InChI=1S/C20H20FN3O/c1-14-8-9-17(12-18(14)21)20-19(16-6-4-3-5-7-16)23-13-24(20)11-10-22-15(2)25/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)
• InChIKey: JABXCBDHWLUISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(3-fluoro-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(3-fluoro-4-methylphenyl)-4-phenylimidazol-1-yl]ethyl}acetamide
• 别名: N-{2-[5-(3-fluoro-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.3866
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1198564
• LogD (pH = 7.4): 3.352501
• Log P: 3.3567402
• 摩尔折射率: 96.3386 cm^3
• 极化性: 39.05077 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.33
• LOG S: -4.51
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5