4-(3-ethyl-1,2-oxazole-5-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 385945
• 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(c4ccccc4)cccc3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-2-17-14-20(28-23-17)22(27)24-12-13-25(21(26)15-24)19-11-7-6-10-18(19)16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3
• InChIKey: ZIUPMOPDKHZSSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276352
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6397417
• LogD (pH = 7.4): 2.6397424
• Log P: 2.6397424
• 摩尔折射率: 106.1127 cm^3
• 极化性: 41.125767 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: 1.57
• LOG S: -3.28
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4