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

• ChemBase编号: 659191
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2cc(F)ccc2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H20F3N3O2/c1-14-20(26-22(30-14)18-6-5-17(24)10-19(18)25)12-27-7-8-28(21(29)13-27)11-15-3-2-4-16(23)9-15/h2-6,9-10H,7-8,11-13H2,1H3
• InChIKey: OKIIRBIXBKBIGI-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-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1223946
• LogD (pH = 7.4): 3.2597198
• Log P: 3.2617843
• 摩尔折射率: 116.0322 cm^3
• 极化性: 40.068096 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: 4.2
• LOG S: -3.6
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5