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

• ChemBase编号: 578692
• 分子式: C18H19FN2O3S
• 平均质量: 362.4184632
• 单一同位素质量: 362.1100417
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C18H19FN2O3S/c1-25-12-14-6-7-16(24-14)18(23)21-9-8-20(17(22)11-21)10-13-4-2-3-5-15(13)19/h2-7H,8-12H2,1H3
• InChIKey: KNHJCLLIHDYZFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.7806504
• LogD (pH = 7.4): 1.7806504
• Log P: 1.7806504
• 摩尔折射率: 95.4079 cm^3
• 极化性: 35.781826 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.400425
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3