N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 825856
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C17H20N2O6/c1-19(14-8-23-9-15(14)20)17(21)13-7-25-16(18-13)10-24-12-5-3-11(22-2)4-6-12/h3-7,14-15,20H,8-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: KYLPUIIYZYIIDQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-2-[(4-methoxyphenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.726324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29220867
• LogD (pH = 7.4): 0.29220846
• Log P: 0.29220867
• 摩尔折射率: 86.8404 cm^3
• 极化性: 33.693638 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.93
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 6