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

• ChemBase编号: 408857
• 分子式: C20H18F4N2O
• 平均质量: 378.3633328
• 单一同位素质量: 378.13552609
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F4N2O/c1-13-18(25-19(27-13)15-6-4-8-17(21)10-15)12-26(2)11-14-5-3-7-16(9-14)20(22,23)24/h3-10H,11-12H2,1-2H3
• InChIKey: IOIJXQZMZCLNGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2581556
• LogD (pH = 7.4): 4.7152753
• Log P: 4.907361
• 摩尔折射率: 105.8419 cm^3
• 极化性: 35.672318 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: 4.78
• LOG S: -5.29
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5