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

• ChemBase编号: 829226
• 分子式: C16H17ClFN3O3
• 平均质量: 353.7758832
• 单一同位素质量: 353.09424732
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H17ClFN3O3/c1-20-4-6-21(7-5-20)16(22)13-9-24-15(19-13)10-23-14-3-2-11(18)8-12(14)17/h2-3,8-9H,4-7,10H2,1H3
• InChIKey: SOYRQEYFNMRKOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79722613
• LogD (pH = 7.4): 1.7818798
• Log P: 1.8328145
• 摩尔折射率: 86.7413 cm^3
• 极化性: 32.977673 Å^3
• 极化表面积: 58.81 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: 1.91
• LOG S: -2.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4