2-(dimethylamino)-N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 767711
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c(cc(o1)CNC(=O)C(c1cc(ccc1)C)N(C)C)c1ccc(cc1)F
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1onc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-5-4-6-16(11-14)20(25(2)3)21(26)23-13-18-12-19(24-27-18)15-7-9-17(22)10-8-15/h4-12,20H,13H2,1-3H3,(H,23,26)
• InChIKey: GNZMKLRZUQYRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[3-(4-fluorophenyl)-5-isoxazolyl]methyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.545735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.863417
• LogD (pH = 7.4): 3.4381676
• Log P: 3.7195344
• 摩尔折射率: 103.1034 cm^3
• 极化性: 40.202744 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: 2.87
• LOG S: -4.33
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6