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

• ChemBase编号: 499330
• 分子式: C21H21F3N2O2
• 平均质量: 390.3988496
• 单一同位素质量: 390.15551258
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H21F3N2O2/c1-14-19(13-26(2)12-15-6-4-9-18(10-15)27-3)25-20(28-14)16-7-5-8-17(11-16)21(22,23)24/h4-11H,12-13H2,1-3H3
• InChIKey: JRBFQVADFAJFIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9330266
• LogD (pH = 7.4): 4.405553
• Log P: 4.606988
• 摩尔折射率: 112.0887 cm^3
• 极化性: 38.470356 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: 4.57
• LOG S: -4.68
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5