5-(2,6-difluorophenoxymethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 570098
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H16F2N4O3/c1-9-12(10(2)22-21-9)7-20-17(24)15-6-11(26-23-15)8-25-16-13(18)4-3-5-14(16)19/h3-6H,7-8H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: UAYSHCWBCCXXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.397811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9269258
• LogD (pH = 7.4): 1.9296789
• Log P: 1.9297533
• 摩尔折射率: 90.5304 cm^3
• 极化性: 32.59763 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.06
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6