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

• ChemBase编号: 681656
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: n1c(oc(c1CN1CC(=O)N(Cc2ccc(cc2)C)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C23H23F2N3O2/c1-15-3-5-17(6-4-15)12-28-8-7-27(14-22(28)29)13-21-16(2)30-23(26-21)18-9-19(24)11-20(25)10-18/h3-6,9-11H,7-8,12-14H2,1-2H3
• InChIKey: UIAANVPAJXGALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(3,5-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): 3.458505
• LogD (pH = 7.4): 3.6298172
• Log P: 3.6325037
• 摩尔折射率: 120.857 cm^3
• 极化性: 42.095203 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: -4.03
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5