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

• ChemBase编号: 858997
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N([C@H](c2ccccc2)C)C)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: C[C@H](N(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)C)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-15(17-7-5-4-6-8-17)24(3)22(26)21-13-20(28-23-21)14-27-19-11-9-18(10-12-19)16(2)25/h4-13,15H,14H2,1-3H3/t15-/m0/s1
• InChIKey: ZNXKARULKXKPGS-HNNXBMFYSA-N

名称和登记号

名称

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

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): 3.2071326
• LogD (pH = 7.4): 3.2071326
• Log P: 3.2071326
• 摩尔折射率: 106.3873 cm^3
• 极化性: 40.11836 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: 1.6
• LOG S: -3.33
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7