5-(2,6-difluorophenoxymethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 391959
• 分子式: C19H17F2N3O4
• 平均质量: 389.3527864
• 单一同位素质量: 389.11871248
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H17F2N3O4/c1-12(27-13-4-3-7-22-10-13)9-23-19(25)17-8-14(28-24-17)11-26-18-15(20)5-2-6-16(18)21/h2-8,10,12H,9,11H2,1H3,(H,23,25)
• InChIKey: LUECQXOWKIHJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(3-pyridinyloxy)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.149558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3452952
• LogD (pH = 7.4): 2.412169
• Log P: 2.413117
• 摩尔折射率: 95.3033 cm^3
• 极化性: 35.694 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.23
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8