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

• ChemBase编号: 730291
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2CC(=O)N(c3c(C)cccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1=O)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-15-8-6-7-11-18(15)25-13-12-24(14-19(25)26)22(27)20-16(2)28-23-21(20)17-9-4-3-5-10-17/h3-11H,12-14H2,1-2H3
• InChIKey: JFXDJGQBOJSQJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290134
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9866674
• LogD (pH = 7.4): 2.9866683
• Log P: 2.9866683
• 摩尔折射率: 106.8357 cm^3
• 极化性: 41.05787 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3