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

• ChemBase编号: 349087
• 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(CC2C)c2ccc(cc2)C)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C18H21N3O3/c1-4-14-9-16(24-19-14)18(23)20-11-17(22)21(10-13(20)3)15-7-5-12(2)6-8-15/h5-9,13H,4,10-11H2,1-3H3
• InChIKey: WGISXCHQYLYBIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.280914
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9225128
• LogD (pH = 7.4): 1.9225135
• Log P: 1.9225135
• 摩尔折射率: 90.4365 cm^3
• 极化性: 33.82008 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: 0.77
• LOG S: -2.25
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3