5-(2,6-difluorophenoxymethyl)-N-[(3-fluoro-4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 846056
• 分子式: C19H15F3N2O3
• 平均质量: 376.3292096
• 单一同位素质量: 376.10347701
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1cc(c(cc1)C)F
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H15F3N2O3/c1-11-5-6-12(7-16(11)22)9-23-19(25)17-8-13(27-24-17)10-26-18-14(20)3-2-4-15(18)21/h2-8H,9-10H2,1H3,(H,23,25)
• InChIKey: ZJIPUUNPMMOGPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.147749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.950761
• LogD (pH = 7.4): 3.9507544
• Log P: 3.950761
• 摩尔折射率: 92.3594 cm^3
• 极化性: 33.685387 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: 4.02
• LOG S: -6.2
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6