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

• ChemBase编号: 480223
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C17H16F2N4O3/c1-10-11(8-23(2)21-10)7-20-17(24)15-6-13(26-22-15)9-25-16-4-3-12(18)5-14(16)19/h3-6,8H,7,9H2,1-2H3,(H,20,24)
• InChIKey: OOVDDJXGHIPLEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.058782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.85316
• LogD (pH = 7.4): 1.8538507
• Log P: 1.8538681
• 摩尔折射率: 100.5967 cm^3
• 极化性: 32.595356 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: 1.91
• LOG S: -5.51
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6