1-methyl-2-phenyl-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine

• ChemBase编号: 557072
• 分子式: C23H22F3N3O3
• 平均质量: 445.4342896
• 单一同位素质量: 445.16132624
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O3/c1-28-10-11-29(14-21(28)16-6-3-2-4-7-16)22(30)20-13-19(32-27-20)15-31-18-9-5-8-17(12-18)23(24,25)26/h2-9,12-13,21H,10-11,14-15H2,1H3
• InChIKey: UCCIVEZKDLIGBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• 别名: 1-methyl-2-phenyl-4-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8598409
• LogD (pH = 7.4): 3.9497683
• Log P: 4.0176454
• 摩尔折射率: 113.2597 cm^3
• 极化性: 41.940006 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.91
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5