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

• ChemBase编号: 553153
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C23H24N2O4/c1-4-17-5-7-18(8-6-17)14-25(3)23(27)22-13-21(29-24-22)15-28-20-11-9-19(10-12-20)16(2)26/h5-13H,4,14-15H2,1-3H3
• InChIKey: HNBLGJYYRZFZMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7485476
• LogD (pH = 7.4): 3.7485476
• Log P: 3.7485476
• 摩尔折射率: 111.6107 cm^3
• 极化性: 41.880352 Å^3
• 极化表面积: 72.64 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: 0
• Log P: 3.75
• LOG S: -4.7
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7