5-(4-acetylphenoxymethyl)-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 440219
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)CC(c1ccccc1)O
• InChI: InChI=1S/C22H22N2O5/c1-15(25)16-8-10-18(11-9-16)28-14-19-12-20(23-29-19)22(27)24(2)13-21(26)17-6-4-3-5-7-17/h3-12,21,26H,13-14H2,1-2H3
• InChIKey: KMXXNIOLCPBKQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.089595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1602225
• LogD (pH = 7.4): 2.1602225
• Log P: 2.1602225
• 摩尔折射率: 107.931 cm^3
• 极化性: 40.75681 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.22
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 8