5-(3,4-difluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 854929
• 分子式: C16H14F2N4O3
• 平均质量: 348.3041664
• 单一同位素质量: 348.10339677
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)Cc1n[nH]cc1
• InChI: InChI=1S/C16H14F2N4O3/c1-22(8-10-4-5-19-20-10)16(23)15-7-12(25-21-15)9-24-11-2-3-13(17)14(18)6-11/h2-7H,8-9H2,1H3,(H,19,20)
• InChIKey: YHGXAKDPXSNJOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9039115
• LogD (pH = 7.4): 1.903969
• Log P: 1.9039698
• 摩尔折射率: 85.1637 cm^3
• 极化性: 30.9279 Å^3
• 极化表面积: 84.25 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: 1
• Log P: -0.12
• LOG S: -2.94
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6