5-(2,6-difluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 403492
• 分子式: C16H14F2N4O3
• 平均质量: 348.3041664
• 单一同位素质量: 348.10339677
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)Cc1ncc[nH]1
• InChI: InChI=1S/C16H14F2N4O3/c1-22(8-14-19-5-6-20-14)16(23)13-7-10(25-21-13)9-24-15-11(17)3-2-4-12(15)18/h2-7H,8-9H2,1H3,(H,19,20)
• InChIKey: ULSRKYASAQDDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.607079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.842771
• LogD (pH = 7.4): 1.4483036
• Log P: 1.4730104
• 摩尔折射率: 84.2803 cm^3
• 极化性: 30.937046 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: 0.88
• LOG S: -4.16
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6