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

• ChemBase编号: 351869
• 分子式: C17H16ClFN4O3
• 平均质量: 378.7853432
• 单一同位素质量: 378.08949629
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C17H16ClFN4O3/c1-10-11(8-23(2)21-10)7-20-17(24)15-6-13(26-22-15)9-25-16-4-3-12(19)5-14(16)18/h3-6,8H,7,9H2,1-2H3,(H,20,24)
• InChIKey: FSANLBCOJWARMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0587845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3145027
• LogD (pH = 7.4): 2.3151934
• Log P: 2.3152108
• 摩尔折射率: 105.1851 cm^3
• 极化性: 34.77774 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.91
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6