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

• ChemBase编号: 549910
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C21H20N2O5/c1-2-23(11-15-6-4-3-5-7-15)21(24)17-12-26-20(22-17)13-25-16-8-9-18-19(10-16)28-14-27-18/h3-10,12H,2,11,13-14H2,1H3
• InChIKey: MJHAUJDAGRJPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-benzyl-N-ethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-benzyl-N-ethyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-benzyl-N-ethyl-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): 2.9434628
• LogD (pH = 7.4): 2.9434628
• Log P: 2.9434628
• 摩尔折射率: 100.7981 cm^3
• 极化性: 38.87206 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: 2.72
• LOG S: -2.73
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6