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

• ChemBase编号: 475393
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H19FN2O4/c1-14(25)16-4-3-5-18(10-16)27-13-19-11-20(23-28-19)21(26)24(2)12-15-6-8-17(22)9-7-15/h3-11H,12-13H2,1-2H3
• InChIKey: ZUERTCPANCJTIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9332595
• LogD (pH = 7.4): 2.9332595
• Log P: 2.9332595
• 摩尔折射率: 102.1849 cm^3
• 极化性: 37.988216 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.09
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7