1-(4-methylphenyl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one

• ChemBase编号: 505538
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C18H20N2O3S/c1-13-3-5-14(6-4-13)20-10-9-19(11-17(20)21)18(22)16-8-7-15(23-16)12-24-2/h3-8H,9-12H2,1-2H3
• InChIKey: RCKAOYDDJHPVEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.292581
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.084855
• LogD (pH = 7.4): 2.084855
• Log P: 2.084855
• 摩尔折射率: 95.3977 cm^3
• 极化性: 35.98255 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.37
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4