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

• ChemBase编号: 766778
• 分子式: C20H16ClF3N2O4
• 平均质量: 440.8002496
• 单一同位素质量: 440.07506934
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H16ClF3N2O4/c1-28-18-8-13(21)6-7-17(18)29-11-14-9-16(26-30-14)19(27)25-10-12-4-2-3-5-15(12)20(22,23)24/h2-9H,10-11H2,1H3,(H,25,27)
• InChIKey: XSVOCYJMKCGBLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.098064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3334556
• LogD (pH = 7.4): 4.3334484
• Log P: 4.333456
• 摩尔折射率: 103.9107 cm^3
• 极化性: 38.363235 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.26
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6