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

• ChemBase编号: 400461
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1c(oc(c1CN1CCN(c2c(ccc(c2)C)C)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C23H25F2N3O/c1-15-4-5-16(2)22(10-15)28-8-6-27(7-9-28)14-21-17(3)29-23(26-21)18-11-19(24)13-20(25)12-18/h4-5,10-13H,6-9,14H2,1-3H3
• InChIKey: BWGFBUNIGLHVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,5-dimethylphenyl)piperazine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,5-dimethylphenyl)piperazine
• 别名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,5-dimethylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7753584
• LogD (pH = 7.4): 5.0873804
• Log P: 5.212824
• 摩尔折射率: 122.103 cm^3
• 极化性: 41.92761 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.73
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4