5-(2,6-difluorophenoxymethyl)-N-[1-(4-fluorophenyl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 361002
• 分子式: C20H17F3N2O3
• 平均质量: 390.3557896
• 单一同位素质量: 390.11912707
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H17F3N2O3/c1-2-17(12-6-8-13(21)9-7-12)24-20(26)18-10-14(28-25-18)11-27-19-15(22)4-3-5-16(19)23/h3-10,17H,2,11H2,1H3,(H,24,26)
• InChIKey: VEDHEDJVVHXMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[1-(4-fluorophenyl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[1-(4-fluorophenyl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[1-(4-fluorophenyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.284451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.376437
• LogD (pH = 7.4): 4.3764324
• Log P: 4.376437
• 摩尔折射率: 96.261 cm^3
• 极化性: 35.570568 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.04
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6