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

• ChemBase编号: 741283
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CCn1cccn1
• InChI: InChI=1S/C19H20N4O5/c1-2-22(8-9-23-7-3-6-20-23)19(24)15-11-26-18(21-15)12-25-14-4-5-16-17(10-14)28-13-27-16/h3-7,10-11H,2,8-9,12-13H2,1H3
• InChIKey: FSCMXBRONMSCPF-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-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-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): 1.448438
• LogD (pH = 7.4): 1.4485689
• Log P: 1.4485706
• 摩尔折射率: 109.1779 cm^3
• 极化性: 37.59533 Å^3
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.56
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 8