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

• ChemBase编号: 350412
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1ncccc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O5/c1-2-23(10-14-5-3-4-8-21-14)20(24)16-11-26-19(22-16)12-25-15-6-7-17-18(9-15)28-13-27-17/h3-9,11H,2,10,12-13H2,1H3
• InChIKey: JGAAVWHFNCKNOE-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-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.789589
• LogD (pH = 7.4): 1.8070349
• Log P: 1.8072623
• 摩尔折射率: 98.119 cm^3
• 极化性: 38.00548 Å^3
• 极化表面积: 86.92 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: 0
• Log P: 0.31
• LOG S: -2.25
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7