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

• ChemBase编号: 584706
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: n1c(N2CCN(Cc3cc(F)ccc3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O3/c1-2-23-16(22)15-12-24-17(19-15)21-8-6-20(7-9-21)11-13-4-3-5-14(18)10-13/h3-5,10,12H,2,6-9,11H2,1H3
• InChIKey: QDSOUFNHVXRRTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1331043
• LogD (pH = 7.4): 3.117028
• Log P: 2.967861
• 摩尔折射率: 87.9503 cm^3
• 极化性: 33.04312 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.08
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6