5-(2,6-difluorophenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 331357
• 分子式: C18H12F5N3O3
• 平均质量: 413.298196
• 单一同位素质量: 413.07988236
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H12F5N3O3/c19-12-4-1-5-13(20)15(12)28-9-11-7-14(26-29-11)17(27)25-16(18(21,22)23)10-3-2-6-24-8-10/h1-8,16H,9H2,(H,25,27)
• InChIKey: NPTMMPGGRGZDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.121656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0307767
• LogD (pH = 7.4): 3.0909827
• Log P: 3.0918288
• 摩尔折射率: 90.0652 cm^3
• 极化性: 32.739834 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.78
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6