4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 719277
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C21H26N2O4/c1-14(2)13-22-11-12-23(15(3)20(22)24)21(25)19-10-9-18(27-19)16-5-7-17(26-4)8-6-16/h5-10,14-15H,11-13H2,1-4H3
• InChIKey: ONWVNJAHLAABFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-4-[5-(4-methoxyphenyl)-2-furoyl]-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.623016
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5009754
• LogD (pH = 7.4): 2.5009754
• Log P: 2.5009754
• 摩尔折射率: 102.7669 cm^3
• 极化性: 40.55216 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5