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

• ChemBase编号: 546632
• 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)c2c(OC)cccc2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H23F2N3O3/c1-15-20(26-22(31-15)17-8-7-16(24)13-19(17)25)14-27-9-11-28(12-10-27)23(29)18-5-3-4-6-21(18)30-2/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: KSEGNKVLSCBZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8638456
• LogD (pH = 7.4): 3.2114122
• Log P: 3.2182584
• 摩尔折射率: 122.927 cm^3
• 极化性: 42.67319 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: -4.1
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4