5-(4-acetylphenoxymethyl)-N-methyl-N-(4-methylpentan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 339950
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N(C(CC(C)C)C)C)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(CC(N(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)C)C)C
• InChI: InChI=1S/C20H26N2O4/c1-13(2)10-14(3)22(5)20(24)19-11-18(26-21-19)12-25-17-8-6-16(7-9-17)15(4)23/h6-9,11,13-14H,10,12H2,1-5H3
• InChIKey: PDKCLTQHLHSOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-methyl-N-(4-methylpentan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-methyl-N-(4-methylpentan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-(1,3-dimethylbutyl)-N-methylisoxazole-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): 3.0935776
• LogD (pH = 7.4): 3.0935776
• Log P: 3.0935776
• 摩尔折射率: 100.1969 cm^3
• 极化性: 37.90424 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: 1.76
• LOG S: -3.32
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8