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

• ChemBase编号: 697079
• 分子式: C17H19ClFN3O3
• 平均质量: 367.8024632
• 单一同位素质量: 367.10989738
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H19ClFN3O3/c1-2-12-8-22(6-5-20-12)17(23)14-9-25-16(21-14)10-24-15-4-3-11(19)7-13(15)18/h3-4,7,9,12,20H,2,5-6,8,10H2,1H3
• InChIKey: WSNDEEWSTVHOHY-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]-3-ethylpiperazine
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazine
• 别名: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07099143
• LogD (pH = 7.4): 1.6630172
• Log P: 2.388864
• 摩尔折射率: 90.3894 cm^3
• 极化性: 34.799675 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.31
• LOG S: -3.46
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5