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

• ChemBase编号: 773583
• 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)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C19H22N2O6/c1-2-21(9-14-4-3-7-23-14)19(22)15-10-25-18(20-15)11-24-13-5-6-16-17(8-13)27-12-26-16/h5-6,8,10,14H,2-4,7,9,11-12H2,1H3
• InChIKey: PQKSHHHXPIRNQK-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-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Log P: 1.6375787
• 摩尔折射率: 94.4402 cm^3
• 极化性: 36.68776 Å^3
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6375787
• LogD (pH = 7.4): 1.6375787

Provided by Chembridge

• Log P: 0.03
• LOG S: -3.27
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0