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

• ChemBase编号: 749129
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N2O6/c1-10(2)12(6-20)19-17(21)13-7-23-16(18-13)8-22-11-3-4-14-15(5-11)25-9-24-14/h3-5,7,10,12,20H,6,8-9H2,1-2H3,(H,19,21)
• InChIKey: VCMKAPMUMBEHBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.304205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2524738
• LogD (pH = 7.4): 1.2524691
• Log P: 1.252474
• 摩尔折射率: 86.2469 cm^3
• 极化性: 33.67699 Å^3
• 极化表面积: 103.05 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: 2
• Log P: 0.66
• LOG S: -2.3
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 7