N-(3-ethoxy-2-hydroxypropyl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 322304
• 分子式: C17H22N2O6
• 平均质量: 350.36638
• 单一同位素质量: 350.14778643
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCC(O)COCC
• Canonical SMILES: CCOCC(CNC(=O)c1noc(c1)COc1cccc(c1)OC)O
• InChI: InChI=1S/C17H22N2O6/c1-3-23-10-12(20)9-18-17(21)16-8-15(25-19-16)11-24-14-6-4-5-13(7-14)22-2/h4-8,12,20H,3,9-11H2,1-2H3,(H,18,21)
• InChIKey: CWLIBDODROLDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxy-2-hydroxypropyl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-ethoxy-2-hydroxypropyl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(3-ethoxy-2-hydroxypropyl)-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.143754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.80658704
• LogD (pH = 7.4): 0.8065802
• Log P: 0.8065871
• 摩尔折射率: 90.2742 cm^3
• 极化性: 34.408337 Å^3
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.55
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 7