N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 494521
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C18H20N4O4/c1-12-13(9-22(2)21-12)8-19-18(23)16-10-26-17(20-16)11-25-15-6-4-14(24-3)5-7-15/h4-7,9-10H,8,11H2,1-3H3,(H,19,23)
• InChIKey: ZRUJTNFXZNWLDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.092556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1405962
• LogD (pH = 7.4): 1.1412876
• Log P: 1.1413043
• 摩尔折射率: 105.344 cm^3
• 极化性: 35.605656 Å^3
• 极化表面积: 91.41 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: 1
• Log P: 1.71
• LOG S: -4.14
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6