5-(2,6-difluorophenoxymethyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 489797
• 分子式: C19H13F5N2O4
• 平均质量: 428.309536
• 单一同位素质量: 428.07954801
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C19H13F5N2O4/c20-13-5-3-6-14(21)17(13)28-10-12-8-15(26-30-12)18(27)25-9-11-4-1-2-7-16(11)29-19(22,23)24/h1-8H,9-10H2,(H,25,27)
• InChIKey: ZMSJAEOLNSXZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(trifluoromethoxy)benzyl]-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.69
• 极化表面积: 73.59 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.088429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7257495
• LogD (pH = 7.4): 4.7257414
• Log P: 4.7257495
• 摩尔折射率: 90.1721 cm^3
• 极化性: 34.300613 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8