2-(dimethylamino)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(2-methylphenyl)acetamide

• ChemBase编号: 583754
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(noc(c1)CNC(=O)C(c1c(C)cccc1)N(C)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(c1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-8-4-5-9-16(14)20(25(2)3)21(26)23-13-15-12-19(24-27-15)17-10-6-7-11-18(17)22/h4-12,20H,13H2,1-3H3,(H,23,26)
• InChIKey: XEYVTOWKNAXMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.610283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8207549
• LogD (pH = 7.4): 3.416501
• Log P: 3.7195344
• 摩尔折射率: 103.1034 cm^3
• 极化性: 40.2121 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.82
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6