1-[(3,5-dimethylphenyl)methyl]-4-(5-ethyl-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 533520
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-4-16-18(20-12-25-16)19(24)22-6-5-21(17(23)11-22)10-15-8-13(2)7-14(3)9-15/h7-9,12H,4-6,10-11H2,1-3H3
• InChIKey: UCHXDEYESFHJHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402079
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0192475
• LogD (pH = 7.4): 2.0192475
• Log P: 2.0192475
• 摩尔折射率: 95.3671 cm^3
• 极化性: 35.58913 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: 0.94
• LOG S: -2.49
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4