methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}){[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 705149
• 分子式: C18H16F3N3O
• 平均质量: 347.3343496
• 单一同位素质量: 347.12454681
• SMILES: n1c(cc(o1)CN(Cc1c(C(F)(F)F)cccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H16F3N3O/c1-24(11-14-4-2-3-5-16(14)18(19,20)21)12-15-10-17(23-25-15)13-6-8-22-9-7-13/h2-10H,11-12H2,1H3
• InChIKey: CNSFMMHOMAPJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}){[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}){[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-[3-(4-pyridinyl)-5-isoxazolyl]-N-[2-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4870293
• LogD (pH = 7.4): 3.1793728
• Log P: 3.616914
• 摩尔折射率: 89.1138 cm^3
• 极化性: 33.95991 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.86
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6