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

• ChemBase编号: 783844
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N3O2/c1-15-19(26-21(30-15)16-6-5-7-17(12-16)22(23,24)25)13-27-10-11-28(20(29)14-27)18-8-3-2-4-9-18/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: AGLOARRIJUTWLG-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)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1-phenylpiperazin-2-one
• 别名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5012953
• LogD (pH = 7.4): 3.6428726
• Log P: 3.6450121
• 摩尔折射率: 116.5217 cm^3
• 极化性: 40.142044 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.89
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4