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

• ChemBase编号: 437777
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)c2oc(cc2)CSC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C16H24N2O3S/c1-4-5-6-13-15(19)17(2)9-10-18(13)16(20)14-8-7-12(21-14)11-22-3/h7-8,13H,4-6,9-11H2,1-3H3
• InChIKey: OYAZEKOYDRZHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one
• 别名: 3-butyl-1-methyl-4-{5-[(methylthio)methyl]-2-furoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08612
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8938992
• LogD (pH = 7.4): 1.8938992
• Log P: 1.8938992
• 摩尔折射率: 88.7988 cm^3
• 极化性: 33.857838 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.08
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6