{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine

• ChemBase编号: 555258
• 分子式: C15H17F3N2O2
• 平均质量: 314.3028896
• 单一同位素质量: 314.12421245
• SMILES: n1c(cc(o1)CNC(CC(F)(F)F)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1)CNC(CC(F)(F)F)C
• InChI: InChI=1S/C15H17F3N2O2/c1-10(8-15(16,17)18)19-9-13-7-14(20-22-13)11-3-5-12(21-2)6-4-11/h3-7,10,19H,8-9H2,1-2H3
• InChIKey: KKTMRNBGRRREAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine
• 别名: 4,4,4-trifluoro-N-{[3-(4-methoxyphenyl)isoxazol-5-yl]methyl}butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98967445
• LogD (pH = 7.4): 2.6689239
• Log P: 3.1020494
• 摩尔折射率: 76.1736 cm^3
• 极化性: 29.700922 Å^3
• 极化表面积: 47.29 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: 2.39
• LOG S: -2.52
• 极化表面积: 47.29 Å^2
• 可自由旋转的化学键: 6