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

• ChemBase编号: 478251
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C11H17N3O2S/c1-7(2)14-5-8(4-10(14)15)11-12-9(6-17-3)13-16-11/h7-8H,4-6H2,1-3H3
• InChIKey: WJUHRNHPZIOUMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.0945827
• 摩尔折射率: 67.9836 cm^3
• 极化性: 25.605583 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0945826
• LogD (pH = 7.4): 1.0945827

Provided by Chembridge

• Log P: 0.52
• LOG S: -1.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0