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

• ChemBase编号: 667115
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C17H18N4O4/c1-21-9-12(8-19-21)7-18-17(22)15-10-25-16(20-15)11-24-14-5-3-4-13(6-14)23-2/h3-6,8-10H,7,11H2,1-2H3,(H,18,22)
• InChIKey: RUDTYFSFHLNPEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.098249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0098534
• LogD (pH = 7.4): 1.0099254
• Log P: 1.0099341
• 摩尔折射率: 100.7525 cm^3
• 极化性: 33.853233 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: 1.49
• LOG S: -3.78
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6