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

• ChemBase编号: 589828
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-3-26-13-12-25(16-22(26)27)15-21-17(2)28-23(24-21)18-8-7-11-20(14-18)29-19-9-5-4-6-10-19/h4-11,14H,3,12-13,15-16H2,1-2H3
• InChIKey: XZJYVZKYSZJHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-ethyl-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-ethyl-4-{[5-methyl-2-(3-phenoxyphenyl)-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): 2.7511852
• LogD (pH = 7.4): 2.962809
• Log P: 2.9663005
• 摩尔折射率: 121.7598 cm^3
• 极化性: 43.571095 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: 4.21
• LOG S: -5.65
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6