5-(4-acetylphenoxymethyl)-N-(butan-2-yl)-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 647246
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N(C(CC)C)CC)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CCC(N(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)CC)C
• InChI: InChI=1S/C19H24N2O4/c1-5-13(3)21(6-2)19(23)18-11-17(25-20-18)12-24-16-9-7-15(8-10-16)14(4)22/h7-11,13H,5-6,12H2,1-4H3
• InChIKey: IZHQWFGIHMHMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-(butan-2-yl)-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-ethyl-N-(sec-butyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-(sec-butyl)-N-ethylisoxazole-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): 2.7187977
• LogD (pH = 7.4): 2.7187977
• Log P: 2.7187977
• 摩尔折射率: 95.7959 cm^3
• 极化性: 36.06812 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: 1.42
• LOG S: -2.92
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8