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

• ChemBase编号: 564893
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H22N4O5/c1-4-24-13(3)15(12(2)23-24)8-21-20(25)16-9-27-19(22-16)10-26-14-5-6-17-18(7-14)29-11-28-17/h5-7,9H,4,8,10-11H2,1-3H3,(H,21,25)
• InChIKey: QHIGYGGEBQCRIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.104192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4766333
• LogD (pH = 7.4): 1.4785461
• Log P: 1.4785783
• 摩尔折射率: 114.546 cm^3
• 极化性: 39.192368 Å^3
• 极化表面积: 100.64 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: 8
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.5
• 极化表面积: 100.64 Å^2
• 可自由旋转的化学键: 6