N-[(3-fluorophenyl)methyl]-2-(1H-imidazol-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 349389
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: C(=O)(N(Cc1cc(F)ccc1)Cc1ccc(cc1)OC)Cc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1c[nH]cn1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O2/c1-26-19-7-5-15(6-8-19)12-24(13-16-3-2-4-17(21)9-16)20(25)10-18-11-22-14-23-18/h2-9,11,14H,10,12-13H2,1H3,(H,22,23)
• InChIKey: NXGARXKSCKSFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-(1H-imidazol-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-(1H-imidazol-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: N-(3-fluorobenzyl)-2-(1H-imidazol-4-yl)-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.998715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2359517
• LogD (pH = 7.4): 2.9159722
• Log P: 2.952761
• 摩尔折射率: 97.4688 cm^3
• 极化性: 37.07561 Å^3
• 极化表面积: 58.22 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: 2.98
• LOG S: -4.32
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7