2-(2-ethyl-1H-imidazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 846400
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1(c(ncc1)CC)CC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: CCc1nccn1CC(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C15H18FN3O2/c1-3-14-17-6-7-19(14)9-15(21)18-10(2)11-4-5-13(20)12(16)8-11/h4-8,10,20H,3,9H2,1-2H3,(H,18,21)
• InChIKey: FBKWGWACASBYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.419552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7939488
• LogD (pH = 7.4): 1.5601809
• Log P: 1.5785522
• 摩尔折射率: 77.0093 cm^3
• 极化性: 29.219147 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.0
• LOG S: -1.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5