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

• ChemBase编号: 717959
• 分子式: C17H17N3O6
• 平均质量: 359.33338
• 单一同位素质量: 359.11173528
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O6/c21-16-11(2-1-5-18-16)20-17(22)12-7-24-15(19-12)8-23-10-3-4-13-14(6-10)26-9-25-13/h3-4,6-7,11H,1-2,5,8-9H2,(H,18,21)(H,20,22)
• InChIKey: UWPCPUYCXIBVOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.194063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15097609
• LogD (pH = 7.4): 0.15097
• Log P: 0.15097617
• 摩尔折射率: 86.63 cm^3
• 极化性: 33.596565 Å^3
• 极化表面积: 111.92 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: 2
• Log P: -1.62
• LOG S: -1.75
• 极化表面积: 111.92 Å^2
• 可自由旋转的化学键: 5