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

• ChemBase编号: 397013
• 分子式: C23H23F2N3O3
• 平均质量: 427.4438264
• 单一同位素质量: 427.17074805
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H23F2N3O3/c1-15-21(26-23(31-15)19-7-6-17(24)11-20(19)25)13-27-8-9-28(22(29)14-27)12-16-4-3-5-18(10-16)30-2/h3-7,10-11H,8-9,12-14H2,1-2H3
• InChIKey: ULTJTFYZBGCHKY-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-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8118625
• LogD (pH = 7.4): 2.9591691
• Log P: 2.961411
• 摩尔折射率: 122.279 cm^3
• 极化性: 42.878178 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.99
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5