N-(2-hydroxyethyl)-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 736940
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1ccc(cc1)OC)C
• InChI: InChI=1S/C15H18N2O5/c1-17(7-8-18)15(19)13-9-22-14(16-13)10-21-12-5-3-11(20-2)4-6-12/h3-6,9,18H,7-8,10H2,1-2H3
• InChIKey: KYTKWDIUCRHCBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39117497
• LogD (pH = 7.4): 0.39117497
• Log P: 0.39117497
• 摩尔折射率: 78.4255 cm^3
• 极化性: 30.01038 Å^3
• 极化表面积: 85.03 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: 1
• Log P: -1.03
• LOG S: -1.86
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7