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

• ChemBase编号: 382930
• 分子式: C19H15F3N2O3
• 平均质量: 376.3292096
• 单一同位素质量: 376.10347701
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C19H15F3N2O3/c20-13-5-6-18(16(22)9-13)26-11-14-10-17(24-27-14)19(25)23-8-7-12-3-1-2-4-15(12)21/h1-6,9-10H,7-8,11H2,(H,23,25)
• InChIKey: UAVJMZFSHMNOLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1765175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.726001
• LogD (pH = 7.4): 3.7259946
• Log P: 3.726001
• 摩尔折射率: 92.0732 cm^3
• 极化性: 33.756123 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: 3.85
• LOG S: -6.23
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7