methyl(1,2-oxazol-3-ylmethyl){[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 659668
• 分子式: C13H13F3N2O
• 平均质量: 270.2503296
• 单一同位素质量: 270.09799771
• SMILES: C(c1c(CN(Cc2nocc2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1ccon1
• InChI: InChI=1S/C13H13F3N2O/c1-18(9-11-6-7-19-17-11)8-10-4-2-3-5-12(10)13(14,15)16/h2-7H,8-9H2,1H3
• InChIKey: DAOCAPDBDZLXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl){[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl){[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: (isoxazol-3-ylmethyl)methyl[2-(trifluoromethyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8717206
• LogD (pH = 7.4): 2.904841
• Log P: 2.9629815
• 摩尔折射率: 66.1068 cm^3
• 极化性: 24.054394 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.11
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5