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

• ChemBase编号: 794620
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-10-13(8-22-6-5-20-14(23)9-22)21-15(24-10)11-3-2-4-12(7-11)16(17,18)19/h2-4,7H,5-6,8-9H2,1H3,(H,20,23)
• InChIKey: ZOZZQSWJTLQKAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.674106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6244123
• LogD (pH = 7.4): 1.7613192
• Log P: 1.7633778
• 摩尔折射率: 91.8474 cm^3
• 极化性: 30.681906 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.9
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3