2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 702555
• 分子式: C16H18N2O7
• 平均质量: 350.32332
• 单一同位素质量: 350.11140093
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)(CO)C
• InChI: InChI=1S/C16H18N2O7/c1-16(7-19,8-20)18-15(21)11-5-23-14(17-11)6-22-10-2-3-12-13(4-10)25-9-24-12/h2-5,19-20H,6-9H2,1H3,(H,18,21)
• InChIKey: KHDZLHQYTJVXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.40403
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.40135467
• LogD (pH = 7.4): -0.40135846
• Log P: -0.40135464
• 摩尔折射率: 83.4332 cm^3
• 极化性: 32.53681 Å^3
• 极化表面积: 123.28 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: 8
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 123.28 Å^2
• 可自由旋转的化学键: 7