5-benzyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 664716
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N1(C(=O)c2ncoc2C)C(CN(C(=O)C1)c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)c1ncoc1C
• InChI: InChI=1S/C23H23N3O3/c1-16-8-10-19(11-9-16)25-13-20(12-18-6-4-3-5-7-18)26(14-21(25)27)23(28)22-17(2)29-15-24-22/h3-11,15,20H,12-14H2,1-2H3
• InChIKey: JBVPIXFSXLGMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-benzyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 5-benzyl-4-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.280536
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9896903
• LogD (pH = 7.4): 2.9896903
• Log P: 2.9896903
• 摩尔折射率: 110.0047 cm^3
• 极化性: 41.54634 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.89
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4