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

• ChemBase编号: 749910
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CC(=C)C
• InChI: InChI=1S/C18H20N2O5/c1-4-20(8-12(2)3)18(21)14-9-23-17(19-14)10-22-13-5-6-15-16(7-13)25-11-24-15/h5-7,9H,2,4,8,10-11H2,1,3H3
• InChIKey: WDQXFPNKJDZKOI-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-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1936007
• LogD (pH = 7.4): 2.1936007
• Log P: 2.1936007
• 摩尔折射率: 89.6302 cm^3
• 极化性: 34.588863 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.79
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6