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

• ChemBase编号: 487156
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(cc(c3)C)C)CC2)ncoc1C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H19N3O3/c1-11-6-12(2)8-14(7-11)20-5-4-19(9-15(20)21)17(22)16-13(3)23-10-18-16/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: KZIKNJVNROXRFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289431
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4302104
• LogD (pH = 7.4): 1.4302104
• Log P: 1.4302104
• 摩尔折射率: 86.0081 cm^3
• 极化性: 31.912014 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2