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

• ChemBase编号: 480518
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCCC1COCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCCC1COCC1
• InChI: InChI=1S/C18H20N2O6/c21-18(19-5-3-12-4-6-22-8-12)14-9-24-17(20-14)10-23-13-1-2-15-16(7-13)26-11-25-15/h1-2,7,9,12H,3-6,8,10-11H2,(H,19,21)
• InChIKey: RXQCLXMJHVSUOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0602925
• LogD (pH = 7.4): 1.0602866
• Log P: 1.0602925
• 摩尔折射率: 89.8337 cm^3
• 极化性: 34.86174 Å^3
• 极化表面积: 92.05 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: 1
• Log P: 0.15
• LOG S: -3.27
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 7