3-(2-fluorophenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 474581
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(nc[nH]c1C)CNC(=O)CC(c1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCc1nc[nH]c1C
• InChI: InChI=1S/C20H20FN3O/c1-14-19(24-13-23-14)12-22-20(25)11-17(15-7-3-2-4-8-15)16-9-5-6-10-18(16)21/h2-10,13,17H,11-12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: DVJOWSXPPXAXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.305433
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0368102
• LogD (pH = 7.4): 2.8322923
• Log P: 2.9228575
• 摩尔折射率: 95.7404 cm^3
• 极化性: 36.313076 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6