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

• ChemBase编号: 543623
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: c1(C(=O)N(C2CCOCC2)CC)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C1CCOCC1
• InChI: InChI=1S/C19H22N2O6/c1-2-21(13-5-7-23-8-6-13)19(22)15-10-25-18(20-15)11-24-14-3-4-16-17(9-14)27-12-26-16/h3-4,9-10,13H,2,5-8,11-12H2,1H3
• InChIKey: QVUDAIYCJGFUEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1801758
• LogD (pH = 7.4): 1.1801758
• Log P: 1.1801758
• 摩尔折射率: 94.661 cm^3
• 极化性: 36.68775 Å^3
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.4
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6