1-(2-chlorophenyl)-4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine

• ChemBase编号: 792957
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N1CCN(CC1)c1ccccc1Cl)C
• InChI: InChI=1S/C23H24ClN3O3/c1-16-7-8-17(2)22(13-16)29-15-18-14-20(25-30-18)23(28)27-11-9-26(10-12-27)21-6-4-3-5-19(21)24/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: JPSYGECLECFTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine
• IUPAC传统名: 1-(2-chlorophenyl)-4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine
• 别名: 1-(2-chlorophenyl)-4-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.877561
• LogD (pH = 7.4): 4.877564
• Log P: 4.877564
• 摩尔折射率: 118.3889 cm^3
• 极化性: 44.05533 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: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -6.76
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5