4-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 590823
• 分子式: C17H17ClFN3O4
• 平均质量: 381.7859832
• 单一同位素质量: 381.08916194
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)C)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C17H17ClFN3O4/c1-10-16(23)21(2)5-6-22(10)17(24)13-8-26-15(20-13)9-25-14-4-3-11(19)7-12(14)18/h3-4,7-8,10H,5-6,9H2,1-2H3
• InChIKey: GLXMOLPLURLBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.661964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.501327
• LogD (pH = 7.4): 1.501327
• Log P: 1.501327
• 摩尔折射率: 90.9163 cm^3
• 极化性: 34.5875 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.69
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4