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

• ChemBase编号: 678319
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)ncoc1CC
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ncoc1CC
• InChI: InChI=1S/C17H19N3O4/c1-3-14-16(18-11-24-14)17(22)19-7-8-20(15(21)10-19)12-5-4-6-13(9-12)23-2/h4-6,9,11H,3,7-8,10H2,1-2H3
• InChIKey: QGXRUOWYUYYWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28504
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7682187
• LogD (pH = 7.4): 0.7682187
• Log P: 0.76821876
• 摩尔折射率: 86.9129 cm^3
• 极化性: 32.77248 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.01
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4