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

• ChemBase编号: 738327
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1(c(ncc1)C)CCNC(=O)CC(c1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCn1ccnc1C
• InChI: InChI=1S/C21H22FN3O/c1-16-23-11-13-25(16)14-12-24-21(26)15-19(17-7-3-2-4-8-17)18-9-5-6-10-20(18)22/h2-11,13,19H,12,14-15H2,1H3,(H,24,26)
• InChIKey: SWZQUFYKGDJEBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055942
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0541146
• LogD (pH = 7.4): 2.82444
• Log P: 3.0658128
• 摩尔折射率: 99.9267 cm^3
• 极化性: 38.15576 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.73
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7