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

• ChemBase编号: 820319
• 分子式: C22H21F2N3O3
• 平均质量: 413.4172464
• 单一同位素质量: 413.15509799
• SMILES: n1c(oc(c1CN1CC(=O)N(c2cc(OC)ccc2)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H21F2N3O3/c1-14-20(25-22(30-14)15-8-16(23)10-17(24)9-15)12-26-6-7-27(21(28)13-26)18-4-3-5-19(11-18)29-2/h3-5,8-11H,6-7,12-13H2,1-2H3
• InChIKey: MJAUZBLKHSREHM-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-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.526134
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.789332
• LogD (pH = 7.4): 2.8933945
• Log P: 2.8948963
• 摩尔折射率: 117.444 cm^3
• 极化性: 41.03544 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.88
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4