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

• ChemBase编号: 816671
• 分子式: C21H20F4N2O2
• 平均质量: 408.3893128
• 单一同位素质量: 408.14609077
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H20F4N2O2/c1-13-18(26-20(29-13)15-7-8-17(22)19(10-15)28-3)12-27(2)11-14-5-4-6-16(9-14)21(23,24)25/h4-10H,11-12H2,1-3H3
• InChIKey: PJCDQMZBVOTMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[2-(4-fluoro-3-methoxyphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.097933
• LogD (pH = 7.4): 4.5566564
• Log P: 4.7496896
• 摩尔折射率: 112.3051 cm^3
• 极化性: 38.225353 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 4.67
• LOG S: -5.12
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5