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

• ChemBase编号: 640944
• 分子式: C19H22F3N3O3
• 平均质量: 397.3914896
• 单一同位素质量: 397.16132624
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O3/c1-13(2)24-6-8-25(9-7-24)18(26)16-11-28-17(23-16)12-27-15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11,13H,6-9,12H2,1-2H3
• InChIKey: RARJOOVQMBDFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazine
• IUPAC传统名: 1-isopropyl-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazine
• 别名: 1-isopropyl-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): 1.204487
• LogD (pH = 7.4): 2.5846741
• Log P: 2.7372992
• 摩尔折射率: 96.8612 cm^3
• 极化性: 36.124268 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: 3.06
• LOG S: -3.15
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4