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

• ChemBase编号: 514794
• 分子式: C20H19F3N2O
• 平均质量: 360.3728696
• 单一同位素质量: 360.1449479
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C20H19F3N2O/c1-14-18(13-25(2)12-15-7-4-3-5-8-15)24-19(26-14)16-9-6-10-17(11-16)20(21,22)23/h3-11H,12-13H2,1-2H3
• InChIKey: WTPCDUTYEKFPEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8778722
• LogD (pH = 7.4): 4.467848
• Log P: 4.764659
• 摩尔折射率: 105.6255 cm^3
• 极化性: 35.9261 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: 4.65
• LOG S: -4.91
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5