6-methyl-1-[2-(methylsulfanyl)phenyl]-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one

• ChemBase编号: 430810
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: N1(C(=O)CN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CC1C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C23H26N4O3S/c1-16-14-25(15-22(29)27(16)19-5-3-4-6-20(19)31-2)21(28)13-17-7-9-18(10-8-17)26-12-11-24-23(26)30/h3-10,16H,11-15H2,1-2H3,(H,24,30)
• InChIKey: QKKCQLCMFVVTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one
• IUPAC传统名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one
• 别名: 6-methyl-1-[2-(methylthio)phenyl]-4-{[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.09029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7214041
• LogD (pH = 7.4): 1.7214041
• Log P: 1.7214042
• 摩尔折射率: 121.251 cm^3
• 极化性: 46.51061 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.64
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4