1,2-dimethyl-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazine

• ChemBase编号: 652685
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c1-12-9-24(7-6-23(12)2)17(25)15-10-27-16(22-15)11-26-14-5-3-4-13(8-14)18(19,20)21/h3-5,8,10,12H,6-7,9,11H2,1-2H3
• InChIKey: VIRUECNTUZCZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazine
• IUPAC传统名: 1,2-dimethyl-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazine
• 别名: 1,2-dimethyl-4-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0950412
• LogD (pH = 7.4): 2.2900066
• Log P: 2.3804913
• 摩尔折射率: 92.1126 cm^3
• 极化性: 34.311047 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.69
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4