5-(2,6-difluorophenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 334895
• 分子式: C16H15F2N5O3
• 平均质量: 363.3188064
• 单一同位素质量: 363.11429581
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1c(F)cccc1F)Cn1cncn1
• InChI: InChI=1S/C16H15F2N5O3/c1-10(6-23-9-19-8-20-23)21-16(24)14-5-11(26-22-14)7-25-15-12(17)3-2-4-13(15)18/h2-5,8-10H,6-7H2,1H3,(H,21,24)
• InChIKey: VZXBXDGGRLJDRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.285803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.529563
• LogD (pH = 7.4): 1.529793
• Log P: 1.529801
• 摩尔折射率: 99.0745 cm^3
• 极化性: 31.941586 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.08
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7