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

• ChemBase编号: 355011
• 分子式: C18H17F3N2OS
• 平均质量: 366.4005896
• 单一同位素质量: 366.10136883
• SMILES: n1c(oc(c1CN(Cc1c(C(F)(F)F)cccc1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H17F3N2OS/c1-12-15(22-17(24-12)16-8-5-9-25-16)11-23(2)10-13-6-3-4-7-14(13)18(19,20)21/h3-9H,10-11H2,1-2H3
• InChIKey: BJGYATOJACWKTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9570978
• LogD (pH = 7.4): 4.3724804
• Log P: 4.541807
• 摩尔折射率: 102.5154 cm^3
• 极化性: 34.684353 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.23
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5