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

• ChemBase编号: 852523
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2ccc(cc2)C)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H23F2N3O2/c1-15-3-5-17(6-4-15)12-28-10-9-27(14-22(28)29)13-21-16(2)30-23(26-21)19-8-7-18(24)11-20(19)25/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: JEWYZIBNRIDQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4699695
• LogD (pH = 7.4): 3.6300287
• Log P: 3.6325037
• 摩尔折射率: 120.857 cm^3
• 极化性: 42.09718 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: 4.55
• LOG S: -3.82
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5