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

• ChemBase编号: 761400
• 分子式: C18H21ClFN3O3
• 平均质量: 381.8290432
• 单一同位素质量: 381.12554745
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H21ClFN3O3/c1-2-5-22-6-8-23(9-7-22)18(24)15-11-26-17(21-15)12-25-16-4-3-13(20)10-14(16)19/h3-4,10-11H,2,5-9,12H2,1H3
• InChIKey: QBUXCSCIDHWJOY-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-propylpiperazine
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-propylpiperazine
• 别名: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-propylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.142555
• LogD (pH = 7.4): 2.547829
• Log P: 2.7121449
• 摩尔折射率: 96.0139 cm^3
• 极化性: 36.62368 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: 2.97
• LOG S: -2.96
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4