4-benzyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 743163
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(onc1CSC)CN1C(=O)CC(C1)Cc1ccccc1
• Canonical SMILES: CSCc1noc(n1)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O2S/c1-22-11-14-17-15(21-18-14)10-19-9-13(8-16(19)20)7-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
• InChIKey: PKSPKJJSUSPGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 4-benzyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-one
• 别名: 4-benzyl-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4081426
• LogD (pH = 7.4): 2.4081426
• Log P: 2.4081426
• 摩尔折射率: 87.9825 cm^3
• 极化性: 33.314262 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.23
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6