6-methyl-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1-[2-(methylsulfanyl)phenyl]piperazin-2-one

• ChemBase编号: 435335
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: N1(C(=O)CN(Cc2c(=O)c3c(oc2)ccc(c3)C)CC1C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C23H24N2O3S/c1-15-8-9-20-18(10-15)23(27)17(14-28-20)12-24-11-16(2)25(22(26)13-24)19-6-4-5-7-21(19)29-3/h4-10,14,16H,11-13H2,1-3H3
• InChIKey: AOHSAQJKEUTVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• IUPAC传统名: 6-methyl-4-[(6-methyl-4-oxochromen-3-yl)methyl]-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• 别名: 6-methyl-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1-[2-(methylthio)phenyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.487488
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6107266
• LogD (pH = 7.4): 3.6554453
• Log P: 3.6560464
• 摩尔折射率: 116.8744 cm^3
• 极化性: 44.897938 Å^3
• 极化表面积: 49.85 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: 4.88
• LOG S: -3.07
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3