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

• ChemBase编号: 437844
• 分子式: C18H18N4O6
• 平均质量: 386.35872
• 单一同位素质量: 386.12263432
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H18N4O6/c1-3-15-20-16(28-21-15)7-22(2)18(23)12-8-25-17(19-12)9-24-11-4-5-13-14(6-11)27-10-26-13/h4-6,8H,3,7,9-10H2,1-2H3
• InChIKey: VZRSBYGHUYRVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8661748
• LogD (pH = 7.4): 1.8661748
• Log P: 1.8661748
• 摩尔折射率: 95.2439 cm^3
• 极化性: 35.923782 Å^3
• 极化表面积: 112.95 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: 9
• 质子供体: 0
• Log P: -0.28
• LOG S: -3.09
• 极化表面积: 112.95 Å^2
• 可自由旋转的化学键: 7