5-(3,4-dimethylphenoxymethyl)-N-(1-hydroxy-3-methylbutan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 333730
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N2O4/c1-11(2)17(9-21)19-18(22)16-8-15(24-20-16)10-23-14-6-5-12(3)13(4)7-14/h5-8,11,17,21H,9-10H2,1-4H3,(H,19,22)
• InChIKey: NKISLDIGZCFDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-(1-hydroxy-3-methylbutan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-(1-hydroxy-3-methylbutan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[1-(hydroxymethyl)-2-methylpropyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.271562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.925572
• LogD (pH = 7.4): 2.9255667
• Log P: 2.925572
• 摩尔折射率: 91.8455 cm^3
• 极化性: 34.647038 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 2.96
• LOG S: -4.41
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6