5-(3-acetylphenoxymethyl)-N-methyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 350270
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C)C
• InChI: InChI=1S/C18H22N2O4/c1-12(2)10-20(4)18(22)17-9-16(24-19-17)11-23-15-7-5-6-14(8-15)13(3)21/h5-9,12H,10-11H2,1-4H3
• InChIKey: KUFPSIDGGFEKBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3103876
• LogD (pH = 7.4): 2.3103876
• Log P: 2.3103876
• 摩尔折射率: 91.1001 cm^3
• 极化性: 34.23359 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: 1.99
• LOG S: -2.88
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6