1-cyclohexyl-4-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine

• ChemBase编号: 388402
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H26FN3O3/c22-17-8-4-5-9-19(17)27-15-20-23-18(14-28-20)21(26)25-12-10-24(11-13-25)16-6-2-1-3-7-16/h4-5,8-9,14,16H,1-3,6-7,10-13,15H2
• InChIKey: GNLLWCLWXOFBFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8435035
• LogD (pH = 7.4): 2.5497816
• Log P: 3.0280404
• 摩尔折射率: 102.9507 cm^3
• 极化性: 39.449787 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 3.0
• LOG S: -3.46
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5