2-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 530620
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c1(n(CC(=O)Nc2cc(ccc2C)F)ccn1)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nccn1CC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C18H18FN3O2/c1-3-14-6-7-16(24-14)18-20-8-9-22(18)11-17(23)21-15-10-13(19)5-4-12(15)2/h4-10H,3,11H2,1-2H3,(H,21,23)
• InChIKey: CTSKENKEOCTAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-[2-(5-ethylfuran-2-yl)imidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
• 别名: 2-[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.941757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3684623
• LogD (pH = 7.4): 3.4527478
• Log P: 3.453961
• 摩尔折射率: 100.6952 cm^3
• 极化性: 33.798306 Å^3
• 极化表面积: 60.06 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: 3.28
• LOG S: -4.39
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5