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

• ChemBase编号: 314779
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc(cc1)OC)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H22N2O6/c1-3-20(15-9-24-10-16(15)21)18(22)14-8-26-17(19-14)11-25-13-6-4-12(23-2)5-7-13/h4-8,15-16,21H,3,9-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: HYKHMECHUYDHFM-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6490166
• LogD (pH = 7.4): 0.64901644
• Log P: 0.6490166
• 摩尔折射率: 91.589 cm^3
• 极化性: 35.51947 Å^3
• 极化表面积: 94.26 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: 7
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.5
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 7