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

• ChemBase编号: 562693
• 分子式: C23H23F2N3O3
• 平均质量: 427.4438264
• 单一同位素质量: 427.17074805
• SMILES: n1c(oc(c1CN1CCN(C(=O)c2ccc(cc2)OC)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C23H23F2N3O3/c1-15-21(26-22(31-15)17-11-18(24)13-19(25)12-17)14-27-7-9-28(10-8-27)23(29)16-3-5-20(30-2)6-4-16/h3-6,11-13H,7-10,14H2,1-2H3
• InChIKey: FLQQPKPZGNTJOI-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-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine
• 别名: 1-{[2-(3,5-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): 2.7964382
• LogD (pH = 7.4): 3.2093716
• Log P: 3.2182584
• 摩尔折射率: 122.927 cm^3
• 极化性: 42.668633 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: -4.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4