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

• ChemBase编号: 566737
• 分子式: C15H16N2O7
• 平均质量: 336.29674
• 单一同位素质量: 336.09575086
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CO
• InChI: InChI=1S/C15H16N2O7/c18-4-9(5-19)16-15(20)11-6-22-14(17-11)7-21-10-1-2-12-13(3-10)24-8-23-12/h1-3,6,9,18-19H,4-5,7-8H2,(H,16,20)
• InChIKey: XGDFFVHZGWXXAT-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-dihydroxypropan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1,3-dihydroxypropan-2-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.278193
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6819314
• LogD (pH = 7.4): -0.6819364
• Log P: -0.6819313
• 摩尔折射率: 78.795 cm^3
• 极化性: 30.719883 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: -0.62
• LOG S: -2.43
• 极化表面积: 123.28 Å^2
• 可自由旋转的化学键: 7