4-[5-(4-methoxyphenyl)furan-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 441806
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: N1(C(=O)CN(C(=O)c2oc(cc2)c2ccc(cc2)OC)CC1C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CC(C)N(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C24H24N2O4/c1-16-6-4-5-7-20(16)26-17(2)14-25(15-23(26)27)24(28)22-13-12-21(30-22)18-8-10-19(29-3)11-9-18/h4-13,17H,14-15H2,1-3H3
• InChIKey: ZUCPOTFOROTCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-methoxyphenyl)furan-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[5-(4-methoxyphenyl)furan-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[5-(4-methoxyphenyl)-2-furoyl]-6-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.26564
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.275863
• LogD (pH = 7.4): 3.2758627
• Log P: 3.275863
• 摩尔折射率: 113.7664 cm^3
• 极化性: 44.532658 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.6
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3