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

• ChemBase编号: 794541
• 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)CN1CCN(C(=O)c2ccc(cc2)OC)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C23H23F2N3O3/c1-15-21(26-22(31-15)19-13-17(24)5-8-20(19)25)14-27-9-11-28(12-10-27)23(29)16-3-6-18(30-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: VWANGSUNSMFHPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.827773
• LogD (pH = 7.4): 3.2103586
• Log P: 3.2182584
• 摩尔折射率: 122.927 cm^3
• 极化性: 42.674072 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: 3.58
• LOG S: -3.98
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4