5-(2,6-difluorophenoxymethyl)-N-[(2,6-difluorophenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 597700
• 分子式: C18H12F4N2O3
• 平均质量: 380.2930928
• 单一同位素质量: 380.07840513
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1c(F)cccc1F
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1c(F)cccc1F
• InChI: InChI=1S/C18H12F4N2O3/c19-12-3-1-4-13(20)11(12)8-23-18(25)16-7-10(27-24-16)9-26-17-14(21)5-2-6-15(17)22/h1-7H,8-9H2,(H,23,25)
• InChIKey: XBPPWNSYGBLFTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.294837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5800354
• LogD (pH = 7.4): 3.579552
• Log P: 3.5800416
• 摩尔折射率: 87.5346 cm^3
• 极化性: 31.772371 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.72
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6