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

• ChemBase编号: 569104
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-10-15(24)21-6-7-23(10)9-14-11(2)25-16(22-14)12-4-3-5-13(8-12)17(18,19)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,21,24)
• InChIKey: HBSXTFKPKIKNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one
• 别名: 3-methyl-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: 13.705214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0980728
• LogD (pH = 7.4): 2.3282514
• Log P: 2.3321419
• 摩尔折射率: 96.3413 cm^3
• 极化性: 32.4986 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: 1.93
• LOG S: -3.42
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3