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

• ChemBase编号: 536154
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: n1c(oc(c1CN1CC(=O)N(CC1)c1ccccc1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C21H19F2N3O2/c1-14-19(24-21(28-14)15-9-16(22)11-17(23)10-15)12-25-7-8-26(20(27)13-25)18-5-3-2-4-6-18/h2-6,9-11H,7-8,12-13H2,1H3
• InChIKey: SGGLCEGBAIGMCR-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-phenylpiperazin-2-one
• IUPAC传统名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9240475
• LogD (pH = 7.4): 3.0506887
• Log P: 3.0525677
• 摩尔折射率: 110.9808 cm^3
• 极化性: 38.492676 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4