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

• ChemBase编号: 675102
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N1CC(=O)N(CC1C)c1ccc(cc1)C)c1c(onc1C)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H21N3O3/c1-11-5-7-15(8-6-11)21-9-12(2)20(10-16(21)22)18(23)17-13(3)19-24-14(17)4/h5-8,12H,9-10H2,1-4H3
• InChIKey: PBEIXVOIUISUKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283252
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5015286
• LogD (pH = 7.4): 1.5015377
• Log P: 1.5015379
• 摩尔折射率: 91.0818 cm^3
• 极化性: 33.741993 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: 0.9
• LOG S: -2.36
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2