N-(2-hydroxyethyl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 820829
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1coc(n1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C15H18N2O5/c1-10-3-4-12(13(7-10)20-2)21-9-14-17-11(8-22-14)15(19)16-5-6-18/h3-4,7-8,18H,5-6,9H2,1-2H3,(H,16,19)
• InChIKey: QJYNUPQKRQUZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.188279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68092024
• LogD (pH = 7.4): 0.68091404
• Log P: 0.6809203
• 摩尔折射率: 78.57 cm^3
• 极化性: 29.939367 Å^3
• 极化表面积: 93.82 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: 6
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.62
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7