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

• ChemBase编号: 379923
• 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(c1ncnn1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC(c1ncnn1C)C
• InChI: InChI=1S/C16H15F2N5O3/c1-9(15-19-8-20-23(15)2)21-16(24)13-6-10(26-22-13)7-25-14-11(17)4-3-5-12(14)18/h3-6,8-9H,7H2,1-2H3,(H,21,24)
• InChIKey: RCPXODPYTBTWJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.160519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6778672
• LogD (pH = 7.4): 1.6779017
• Log P: 1.677909
• 摩尔折射率: 99.0002 cm^3
• 极化性: 31.867037 Å^3
• 极化表面积: 95.07 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: -0.01
• LOG S: -3.15
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6