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

• ChemBase编号: 686318
• 分子式: C20H17F3N2O5
• 平均质量: 422.3545896
• 单一同位素质量: 422.10895631
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C20H17F3N2O5/c1-27-15-3-2-4-16(9-15)28-12-17-10-18(25-30-17)19(26)24-11-13-5-7-14(8-6-13)29-20(21,22)23/h2-10H,11-12H2,1H3,(H,24,26)
• InChIKey: GFWNVYGKTNJKPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.163725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2826743
• LogD (pH = 7.4): 4.2826676
• Log P: 4.2826743
• 摩尔折射率: 96.2025 cm^3
• 极化性: 37.166412 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.65
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7