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

• ChemBase编号: 854239
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: n1c(C2CN(C(=O)C2)C2CCCC2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C13H19N3O2S/c1-19-8-11-14-13(18-15-11)9-6-12(17)16(7-9)10-4-2-3-5-10/h9-10H,2-8H2,1H3
• InChIKey: JYZPDLRIDXBSEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6105663
• LogD (pH = 7.4): 1.6105664
• Log P: 1.6105664
• 摩尔折射率: 75.2294 cm^3
• 极化性: 28.55236 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.23
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4