5-(4-acetyl-2-methoxyphenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 397704
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1OC)C(=O)C)CC(=C)C
• InChI: InChI=1S/C20H24N2O5/c1-6-22(11-13(2)3)20(24)17-10-16(27-21-17)12-26-18-8-7-15(14(4)23)9-19(18)25-5/h7-10H,2,6,11-12H2,1,3-5H3
• InChIKey: KMSIUKVNXQGUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2398322
• LogD (pH = 7.4): 2.2398322
• Log P: 2.2398322
• 摩尔折射率: 102.0124 cm^3
• 极化性: 38.361702 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.06
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7