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

• ChemBase编号: 700581
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-3-24-8-7-23(11-16(24)25)10-15-12(2)26-17(22-15)13-5-4-6-14(9-13)18(19,20)21/h4-6,9H,3,7-8,10-11H2,1-2H3
• InChIKey: ZZRKWTYXPCAOLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1306415
• LogD (pH = 7.4): 2.340409
• Log P: 2.3438618
• 摩尔折射率: 101.4927 cm^3
• 极化性: 34.31783 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: 3.03
• LOG S: -4.47
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4