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

• ChemBase编号: 832707
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H22N2O6/c1-19(2)8-12(5-6-27-19)20-18(22)14-9-24-17(21-14)10-23-13-3-4-15-16(7-13)26-11-25-15/h3-4,7,9,12H,5-6,8,10-11H2,1-2H3,(H,20,22)
• InChIKey: DUSNEUYWGNCLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2-dimethyloxan-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2-dimethyloxan-4-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.334429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2968434
• LogD (pH = 7.4): 1.296839
• Log P: 1.2968434
• 摩尔折射率: 94.0727 cm^3
• 极化性: 36.687885 Å^3
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.59
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 5