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

• ChemBase编号: 853996
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(n(ccn1)C)CNC(=O)CC(c1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C20H20FN3O/c1-24-12-11-22-19(24)14-23-20(25)13-17(15-7-3-2-4-8-15)16-9-5-6-10-18(16)21/h2-12,17H,13-14H2,1H3,(H,23,25)
• InChIKey: RFWKEBSGRNYRKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.021457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3866694
• LogD (pH = 7.4): 2.920756
• Log P: 2.9386668
• 摩尔折射率: 95.3366 cm^3
• 极化性: 36.31041 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.21
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6