N-[2-(2-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 432386
• 分子式: C21H19F3N2O4
• 平均质量: 420.3817696
• 单一同位素质量: 420.12969176
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N2O4/c1-28-19-8-3-2-5-14(19)9-10-25-20(27)18-12-17(30-26-18)13-29-16-7-4-6-15(11-16)21(22,23)24/h2-8,11-12H,9-10,13H2,1H3,(H,25,27)
• InChIKey: KUPLXJHVYYFURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.018072
• LogD (pH = 7.4): 4.018066
• Log P: 4.0180726
• 摩尔折射率: 103.8609 cm^3
• 极化性: 38.216667 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.63
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7