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

• ChemBase编号: 444983
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H26FN3O3/c1-3-30-21-10-6-19(7-11-21)24-26-22(17(2)31-24)15-27-12-13-28(23(29)16-27)14-18-4-8-20(25)9-5-18/h4-11H,3,12-16H2,1-2H3
• InChIKey: QTFJJUTVMSQOFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9901824
• LogD (pH = 7.4): 3.1726162
• Log P: 3.175517
• 摩尔折射率: 126.8112 cm^3
• 极化性: 45.006325 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.5
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5