5-(4-acetylphenoxymethyl)-N-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 683424
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H20N2O4/c1-15(25)16-7-9-18(10-8-16)27-14-19-13-20(24-28-19)21(26)23-22(11-12-22)17-5-3-2-4-6-17/h2-10,13H,11-12,14H2,1H3,(H,23,26)
• InChIKey: CKMZVRXUFGBWPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.961235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9562147
• LogD (pH = 7.4): 2.9562042
• Log P: 2.9562147
• 摩尔折射率: 104.1726 cm^3
• 极化性: 39.3947 Å^3
• 极化表面积: 81.43 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: 1
• Log P: 3.39
• LOG S: -5.37
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 7