ethyl 4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 768586
• 分子式: C22H28FN5O4
• 平均质量: 445.4872232
• 单一同位素质量: 445.21253262
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H28FN5O4/c1-2-31-22(30)28-13-11-27(12-14-28)21(29)18-16-32-20(24-18)15-25-7-9-26(10-8-25)19-6-4-3-5-17(19)23/h3-6,16H,2,7-15H2,1H3
• InChIKey: OHOIUUGCLUDPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3533419
• LogD (pH = 7.4): 1.5415827
• Log P: 1.5445979
• 摩尔折射率: 116.5954 cm^3
• 极化性: 43.736393 Å^3
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.58
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 4