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

• ChemBase编号: 338464
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1coc(n1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C14H16N2O4/c1-9-4-5-11(12(6-9)18-3)19-8-13-16-10(7-20-13)14(17)15-2/h4-7H,8H2,1-3H3,(H,15,17)
• InChIKey: ZHRVRBFKIUMMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3710222
• LogD (pH = 7.4): 1.3710146
• Log P: 1.3710223
• 摩尔折射率: 72.2777 cm^3
• 极化性: 27.4438 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.86
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4