N-{5-[2-(3-acetylphenyl)-1H-imidazol-1-yl]-2-fluorophenyl}-2-methylpropanamide

• ChemBase编号: 760631
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1(c(ncc1)c1cc(C(=O)C)ccc1)c1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1F)n1ccnc1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H20FN3O2/c1-13(2)21(27)24-19-12-17(7-8-18(19)22)25-10-9-23-20(25)16-6-4-5-15(11-16)14(3)26/h4-13H,1-3H3,(H,24,27)
• InChIKey: LJPFKZZDYSDXLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(3-acetylphenyl)-1H-imidazol-1-yl]-2-fluorophenyl}-2-methylpropanamide
• IUPAC传统名: N-{5-[2-(3-acetylphenyl)imidazol-1-yl]-2-fluorophenyl}-2-methylpropanamide
• 别名: N-{5-[2-(3-acetylphenyl)-1H-imidazol-1-yl]-2-fluorophenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.786115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5328922
• LogD (pH = 7.4): 3.932849
• Log P: 3.9427626
• 摩尔折射率: 123.7916 cm^3
• 极化性: 39.623966 Å^3
• 极化表面积: 63.99 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: 3.71
• LOG S: -5.03
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5