3-(2-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 578984
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: C(c1c(F)cccc1)(CC(=O)NCCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H20FN3O/c21-19-9-5-4-8-17(19)18(15-6-2-1-3-7-15)12-20(25)23-11-10-16-13-22-14-24-16/h1-9,13-14,18H,10-12H2,(H,22,24)(H,23,25)
• InChIKey: JADDIALXTREYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.096749
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1712089
• LogD (pH = 7.4): 2.908282
• Log P: 2.960309
• 摩尔折射率: 95.2901 cm^3
• 极化性: 36.39169 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.96
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7