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

• ChemBase编号: 849663
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCc1nn(c(c1)C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C17H16F2N4O3/c1-10-5-11(21-23(10)2)8-20-17(24)16-7-13(26-22-16)9-25-12-3-4-14(18)15(19)6-12/h3-7H,8-9H2,1-2H3,(H,20,24)
• InChIKey: FSODYCLLSSUKSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.016336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0034091
• LogD (pH = 7.4): 2.0035203
• Log P: 2.0035312
• 摩尔折射率: 100.6327 cm^3
• 极化性: 32.595062 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: 2.09
• LOG S: -5.59
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6