4-[4-(furan-2-yl)benzoyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 646012
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H22N2O4/c1-16-14-24(15-22(26)25(16)19-5-3-6-20(13-19)28-2)23(27)18-10-8-17(9-11-18)21-7-4-12-29-21/h3-13,16H,14-15H2,1-2H3
• InChIKey: QYETXVQUVPFUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-yl)benzoyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-[4-(furan-2-yl)benzoyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-[4-(2-furyl)benzoyl]-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.264351
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8424404
• LogD (pH = 7.4): 2.8424404
• Log P: 2.8424404
• 摩尔折射率: 108.8477 cm^3
• 极化性: 42.760456 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: 4.89
• LOG S: -4.26
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3