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

• ChemBase编号: 727090
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H16N4O5/c1-10-4-11(21-20-10)6-18-17(22)13-7-24-16(19-13)8-23-12-2-3-14-15(5-12)26-9-25-14/h2-5,7H,6,8-9H2,1H3,(H,18,22)(H,20,21)
• InChIKey: WOWHWHFVBJYTKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.049391
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94803095
• LogD (pH = 7.4): 0.94818527
• Log P: 0.948196
• 摩尔折射率: 89.4677 cm^3
• 极化性: 33.866886 Å^3
• 极化表面积: 111.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.28
• 极化表面积: 111.5 Å^2
• 可自由旋转的化学键: 6