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

• ChemBase编号: 498793
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCc1cn(nc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C17H17ClN4O4/c1-22-9-11(8-20-22)7-19-17(23)14-6-13(26-21-14)10-25-15-4-3-12(18)5-16(15)24-2/h3-6,8-9H,7,10H2,1-2H3,(H,19,23)
• InChIKey: ZQSBJENKAQHQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.064528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8833867
• LogD (pH = 7.4): 1.8834581
• Log P: 1.8834674
• 摩尔折射率: 106.8404 cm^3
• 极化性: 35.786022 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: 1.94
• LOG S: -4.99
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6