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

• ChemBase编号: 821047
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)C)c(oc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H22N2O3/c1-12-5-7-16(8-6-12)21-10-13(2)20(11-18(21)22)19(23)17-9-14(3)24-15(17)4/h5-9,13H,10-11H2,1-4H3
• InChIKey: ZGMYJASYYPZKPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283287
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3454292
• LogD (pH = 7.4): 2.3454292
• Log P: 2.3454292
• 摩尔折射率: 92.7114 cm^3
• 极化性: 34.604362 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.0
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2