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

• ChemBase编号: 688592
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: N1(C(=O)CC(c2nc(no2)CSC)C1)C(C)(C)C
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C12H19N3O2S/c1-12(2,3)15-6-8(5-10(15)16)11-13-9(7-18-4)14-17-11/h8H,5-7H2,1-4H3
• InChIKey: DEMKZHNCGZCPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• 别名: 1-tert-butyl-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): 1.2495232
• LogD (pH = 7.4): 1.2495233
• Log P: 1.2495233
• 摩尔折射率: 72.6218 cm^3
• 极化性: 27.436224 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: 0.87
• LOG S: -1.91
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4