1-[(4-fluorophenyl)methyl]-4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 824581
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2ccc(F)cc2)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H28FN3O3/c1-16-17(2)23(31-4)10-9-21(16)25-27-22(18(3)32-25)14-28-11-12-29(24(30)15-28)13-19-5-7-20(26)8-6-19/h5-10H,11-15H2,1-4H3
• InChIKey: PALFTOKJTRMQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6543996
• LogD (pH = 7.4): 3.8425386
• Log P: 3.845552
• 摩尔折射率: 132.145 cm^3
• 极化性: 46.69355 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: 4.56
• LOG S: -3.68
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5