5-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 687488
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H21N3O3/c1-12-4-6-15(7-5-12)21-10-14(3)20(11-18(21)23)17(22)9-16-8-13(2)19-24-16/h4-8,14H,9-11H2,1-3H3
• InChIKey: QHMIPUSCOPWDGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.293986
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2021383
• LogD (pH = 7.4): 1.202143
• Log P: 1.2021431
• 摩尔折射率: 89.861 cm^3
• 极化性: 34.020016 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: 1.49
• LOG S: -2.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3