5-(2,4-difluorophenoxymethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 602077
• 分子式: C19H13F5N2O3
• 平均质量: 412.310136
• 单一同位素质量: 412.08463339
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H13F5N2O3/c20-12-5-6-17(15(21)7-12)28-10-13-8-16(26-29-13)18(27)25-9-11-3-1-2-4-14(11)19(22,23)24/h1-8H,9-10H2,(H,25,27)
• InChIKey: VADDMGZYMSJMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[2-(trifluoromethyl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.098064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1724863
• LogD (pH = 7.4): 4.1724787
• Log P: 4.1724863
• 摩尔折射率: 93.0755 cm^3
• 极化性: 33.51107 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: 4.46
• LOG S: -6.44
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6