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

• ChemBase编号: 716127
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: n1(cnc(c1)CCNC(=O)C)c1cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1n1cc(nc1)CCNC(=O)C)F
• InChI: InChI=1S/C14H16FN3O/c1-10-3-4-12(15)7-14(10)18-8-13(17-9-18)5-6-16-11(2)19/h3-4,7-9H,5-6H2,1-2H3,(H,16,19)
• InChIKey: PCHYDWYSAJILQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056253
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1365339
• LogD (pH = 7.4): 1.6397886
• Log P: 1.6556333
• 摩尔折射率: 81.3584 cm^3
• 极化性: 27.410427 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.12
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4