4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 697034
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)CN(C(=O)Cc2onc(c2)C)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-16-13-18(28-23-16)14-21(26)24-11-12-25(22(27)15-24)20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-10,13H,11-12,14-15H2,1H3
• InChIKey: ZGFKPFUCYBOGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(3-methyl-5-isoxazolyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.289413
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9193672
• LogD (pH = 7.4): 1.919372
• Log P: 1.919372
• 摩尔折射率: 105.5372 cm^3
• 极化性: 41.33239 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: 2.3
• LOG S: -3.9
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4