4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-cyclohexylpiperazin-2-one

• ChemBase编号: 735977
• 分子式: C21H23ClFN3O4
• 平均质量: 435.8764232
• 单一同位素质量: 435.13611213
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCCC2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C21H23ClFN3O4/c22-17-10-14(23)6-7-19(17)29-13-16-11-18(24-30-16)21(28)25-8-9-26(20(27)12-25)15-4-2-1-3-5-15/h6-7,10-11,15H,1-5,8-9,12-13H2
• InChIKey: ZFXKULFLBYXRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-cyclohexylpiperazin-2-one
• IUPAC传统名: 4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-cyclohexylpiperazin-2-one
• 别名: 4-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1-cyclohexyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.415546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.001322
• LogD (pH = 7.4): 3.001322
• Log P: 3.001322
• 摩尔折射率: 108.7197 cm^3
• 极化性: 41.165073 Å^3
• 极化表面积: 75.88 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: 4.04
• LOG S: -4.5
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5