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

• ChemBase编号: 397522
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H21N3O3/c1-12-6-13(2)8-15(7-12)10-20-4-5-21(11-17(20)22)18(23)16-9-14(3)19-24-16/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: SWMJKPLKIJHLJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40142
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3853376
• LogD (pH = 7.4): 1.3853387
• Log P: 1.3853387
• 摩尔折射率: 91.267 cm^3
• 极化性: 33.755276 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.04
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3