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

• ChemBase编号: 334831
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: n1c(oc(c1Cc1c(C(=O)N(C)C)cccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)Cc1ccccc1C(=O)N(C)C)C
• InChI: InChI=1S/C20H19FN2O2/c1-13-18(22-19(25-13)14-8-10-16(21)11-9-14)12-15-6-4-5-7-17(15)20(24)23(2)3/h4-11H,12H2,1-3H3
• InChIKey: CTYMKRALKJWYQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5458622
• LogD (pH = 7.4): 3.545873
• Log P: 3.5458732
• 摩尔折射率: 105.4203 cm^3
• 极化性: 35.87005 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.44
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4