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

• ChemBase编号: 385467
• 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)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H14F2N4O3/c1-9-4-10(21-20-9)7-19-16(23)15-6-12(25-22-15)8-24-11-2-3-13(17)14(18)5-11/h2-6H,7-8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: INFAGZTYCXZHST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.016858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.87969
• LogD (pH = 7.4): 1.8798437
• Log P: 1.879855
• 摩尔折射率: 85.4167 cm^3
• 极化性: 30.855923 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: 1.08
• LOG S: -2.65
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6