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

• ChemBase编号: 526454
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(C(F)(F)F)ccc1)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H23F3N2O3/c1-14-18(13-27(2)12-15-7-5-8-16(11-15)22(23,24)25)26-21(30-14)17-9-6-10-19(28-3)20(17)29-4/h5-11H,12-13H2,1-4H3
• InChIKey: GNGPCHCDTPLUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[2-(2,3-dimethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.814068
• LogD (pH = 7.4): 4.2623496
• Log P: 4.4493165
• 摩尔折射率: 118.5519 cm^3
• 极化性: 41.024467 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.48
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5