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

• ChemBase编号: 689514
• 分子式: C18H19ClN2O3S
• 平均质量: 378.87306
• 单一同位素质量: 378.08049116
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN2O3S/c1-12-9-21(14-5-3-13(19)4-6-14)17(22)10-20(12)18(23)16-8-7-15(24-16)11-25-2/h3-8,12H,9-11H2,1-2H3
• InChIKey: VXPMXZNXWRUNBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.277727
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5920534
• LogD (pH = 7.4): 2.5920534
• Log P: 2.5920534
• 摩尔折射率: 99.5801 cm^3
• 极化性: 37.957115 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: 2.8
• LOG S: -4.35
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4