3-(2-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenyl-N-(propan-2-yl)propanamide

• ChemBase编号: 356371
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(n(ccn1)C)CN(C(=O)CC(c1c(F)cccc1)c1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)CC(c1ccccc1F)c1ccccc1)Cc1nccn1C)C
• InChI: InChI=1S/C23H26FN3O/c1-17(2)27(16-22-25-13-14-26(22)3)23(28)15-20(18-9-5-4-6-10-18)19-11-7-8-12-21(19)24/h4-14,17,20H,15-16H2,1-3H3
• InChIKey: HRTLHROUUAKRER-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-phenyl-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3871434
• LogD (pH = 7.4): 3.918065
• Log P: 3.935726
• 摩尔折射率: 109.4007 cm^3
• 极化性: 41.833916 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.33
• LOG S: -5.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6