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

• ChemBase编号: 493979
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H19FN2O4/c1-14(25)16-5-7-18(8-6-16)27-13-19-12-20(24-28-19)21(26)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-12H,9-10,13H2,1H3,(H,23,26)
• InChIKey: RJVSKAZNVCARJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9982445
• LogD (pH = 7.4): 2.9982383
• Log P: 2.9982448
• 摩尔折射率: 102.0432 cm^3
• 极化性: 37.989666 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.68
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 8