5-(2,5-dimethylphenoxymethyl)-N-[1-(4-fluorophenyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 614713
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(NC(=O)c1noc(c1)COc1cc(C)ccc1C)C
• InChI: InChI=1S/C21H21FN2O3/c1-13-4-5-14(2)20(10-13)26-12-18-11-19(24-27-18)21(25)23-15(3)16-6-8-17(22)9-7-16/h4-11,15H,12H2,1-3H3,(H,23,25)
• InChIKey: GMQUEABZCKOKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-[1-(4-fluorophenyl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-[1-(4-fluorophenyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.287679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5953536
• LogD (pH = 7.4): 4.595349
• Log P: 4.5953536
• 摩尔折射率: 101.3866 cm^3
• 极化性: 37.74793 Å^3
• 极化表面积: 64.36 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: 4.75
• LOG S: -6.75
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6